Molecule Calculator (MolCalc)

Molecule Viewer

Thermodynamics at 298.15 K and standard pressure

Enthalpy
Property	Value	Unit
Translational	6.20	kJ mol^-1
Rotational	3.72	kJ mol^-1
Vibrational	649.50	kJ mol^-1
Total (Trans. + Rot. + Vib.)	659.42	kJ mol^-1

Heat Capacity at Constant Pressure
Property	Value	Unit
Translational	20.79	J mol^-1 K^-1
Rotational	12.47	J mol^-1 K^-1
Vibrational	179.81	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	213.07	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	173.38	J mol^-1 K^-1
Rotational	133.99	J mol^-1 K^-1
Vibrational	207.67	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	515.03	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-129.57	kJ mol^-1

Molecular Orbitals

1 -2473.00 eV View
2 -2473.00 eV View
3 -301.56 eV View
4 -301.56 eV View
5 -300.78 eV View
6 -300.78 eV View
7 -300.61 eV View
8 -300.61 eV View
9 -300.49 eV View
10 -300.48 eV View
11 -238.41 eV View
12 -238.41 eV View
13 -174.11 eV View
14 -174.11 eV View
15 -174.03 eV View
16 -174.03 eV View
17 -173.93 eV View
18 -173.93 eV View
19 -29.26 eV View
20 -28.65 eV View
21 -27.56 eV View
22 -26.26 eV View
23 -24.65 eV View
24 -23.50 eV View
25 -21.82 eV View
26 -21.27 eV View
27 -20.84 eV View
28 -20.14 eV View
29 -16.89 eV View
30 -16.84 eV View
31 -16.48 eV View
32 -15.38 eV View
33 -15.24 eV View
34 -14.97 eV View
35 -14.59 eV View
36 -13.86 eV View
37 -13.74 eV View
38 -13.59 eV View
39 -12.64 eV View
40 -12.62 eV View
41 -11.99 eV View
42 -11.69 eV View
43 -11.59 eV View
44 -11.21 eV View
45 -10.95 eV View
46 -10.58 eV View
47 -10.41 eV View
48 -8.31 eV View
49 -8.31 eV View
50 10.98 eV View
51 11.03 eV View
52 13.12 eV View
53 13.20 eV View
54 14.91 eV View
55 15.53 eV View
56 15.63 eV View
57 16.95 eV View
58 17.12 eV View
59 17.49 eV View
60 17.87 eV View
61 18.35 eV View
62 18.60 eV View
63 18.65 eV View
64 18.78 eV View
65 19.38 eV View
66 19.84 eV View
67 19.87 eV View
68 20.47 eV View
69 20.60 eV View
70 20.61 eV View
71 20.90 eV View
72 21.71 eV View
73 21.94 eV View
74 22.11 eV View
75 22.63 eV View
76 23.26 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 25.98 cm^-1 View
2 38.23 cm^-1 View
3 53.59 cm^-1 View
4 75.01 cm^-1 View
5 89.54 cm^-1 View
6 130.92 cm^-1 View
7 132.41 cm^-1 View
8 134.36 cm^-1 View
9 140.38 cm^-1 View
10 180.39 cm^-1 View
11 212.42 cm^-1 View
12 276.28 cm^-1 View
13 284.34 cm^-1 View
14 349.27 cm^-1 View
15 353.52 cm^-1 View
16 455.63 cm^-1 View
17 557.94 cm^-1 View
18 767.72 cm^-1 View
19 768.38 cm^-1 View
20 797.98 cm^-1 View
21 801.11 cm^-1 View
22 808.48 cm^-1 View
23 835.35 cm^-1 View
24 859.86 cm^-1 View
25 919.95 cm^-1 View
26 929.33 cm^-1 View
27 947.15 cm^-1 View
28 975.53 cm^-1 View
29 985.64 cm^-1 View
30 1014.74 cm^-1 View
31 1022.40 cm^-1 View
32 1079.25 cm^-1 View
33 1103.71 cm^-1 View
34 1112.84 cm^-1 View
35 1114.14 cm^-1 View
36 1128.09 cm^-1 View
37 1133.19 cm^-1 View
38 1143.09 cm^-1 View
39 1143.56 cm^-1 View
40 1153.09 cm^-1 View
41 1161.57 cm^-1 View
42 1172.28 cm^-1 View
43 1176.51 cm^-1 View
44 1189.55 cm^-1 View
45 1218.27 cm^-1 View
46 1226.10 cm^-1 View
47 1265.62 cm^-1 View
48 1292.35 cm^-1 View
49 1298.47 cm^-1 View
50 1367.10 cm^-1 View
51 1373.84 cm^-1 View
52 1380.14 cm^-1 View
53 1385.41 cm^-1 View
54 1404.58 cm^-1 View
55 1404.94 cm^-1 View
56 1408.40 cm^-1 View
57 1409.59 cm^-1 View
58 1415.11 cm^-1 View
59 1415.99 cm^-1 View
60 1428.64 cm^-1 View
61 1716.85 cm^-1 View
62 1718.52 cm^-1 View
63 2901.15 cm^-1 View
64 2905.57 cm^-1 View
65 2926.18 cm^-1 View
66 2934.06 cm^-1 View
67 2954.65 cm^-1 View
68 2955.27 cm^-1 View
69 2984.84 cm^-1 View
70 2985.42 cm^-1 View
71 3007.64 cm^-1 View
72 3009.22 cm^-1 View
73 3015.22 cm^-1 View
74 3016.49 cm^-1 View
75 3034.30 cm^-1 View
76 3034.46 cm^-1 View
77 3060.99 cm^-1 View
78 3061.70 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	2.45	kJ mol^-1
Polar Solvation Energy	-38.07	kJ mol^-1
Nonpolar Solvation Energy	40.50	kJ mol^-1

Surface Area	174.74	Å²
Charge of Molecule	0
Dipole	0.01	Debye