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	673.55	kJ mol^-1
Total (Trans. + Rot. + Vib.)	683.47	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	154.71	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	187.97	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	169.46	J mol^-1 K^-1
Rotational	127.10	J mol^-1 K^-1
Vibrational	151.85	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	448.41	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-384.73	kJ mol^-1

Molecular Orbitals

1 -550.74 eV View
2 -301.68 eV View
3 -300.49 eV View
4 -300.44 eV View
5 -300.43 eV View
6 -300.40 eV View
7 -300.35 eV View
8 -300.25 eV View
9 -300.23 eV View
10 -35.10 eV View
11 -28.60 eV View
12 -27.89 eV View
13 -26.42 eV View
14 -24.66 eV View
15 -22.91 eV View
16 -21.05 eV View
17 -20.76 eV View
18 -20.40 eV View
19 -16.85 eV View
20 -16.53 eV View
21 -16.12 eV View
22 -15.37 eV View
23 -15.26 eV View
24 -14.67 eV View
25 -14.38 eV View
26 -14.28 eV View
27 -13.52 eV View
28 -12.86 eV View
29 -12.59 eV View
30 -12.43 eV View
31 -11.97 eV View
32 -11.83 eV View
33 -11.75 eV View
34 -11.66 eV View
35 -11.38 eV View
36 -10.27 eV View
37 -8.94 eV View
38 14.64 eV View
39 15.13 eV View
40 16.12 eV View
41 16.42 eV View
42 17.04 eV View
43 17.56 eV View
44 17.93 eV View
45 18.14 eV View
46 18.20 eV View
47 18.52 eV View
48 18.65 eV View
49 19.33 eV View
50 19.67 eV View
51 20.08 eV View
52 20.14 eV View
53 20.62 eV View
54 20.66 eV View
55 20.93 eV View
56 21.17 eV View
57 21.38 eV View
58 21.41 eV View
59 21.80 eV View
60 22.09 eV View
61 22.24 eV View
62 22.29 eV View
63 23.61 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 58.75 cm^-1 View
2 76.66 cm^-1 View
3 79.47 cm^-1 View
4 88.52 cm^-1 View
5 143.31 cm^-1 View
6 185.50 cm^-1 View
7 195.86 cm^-1 View
8 201.20 cm^-1 View
9 211.75 cm^-1 View
10 313.73 cm^-1 View
11 337.84 cm^-1 View
12 351.34 cm^-1 View
13 404.74 cm^-1 View
14 469.09 cm^-1 View
15 537.96 cm^-1 View
16 566.59 cm^-1 View
17 773.56 cm^-1 View
18 788.61 cm^-1 View
19 837.87 cm^-1 View
20 903.02 cm^-1 View
21 926.57 cm^-1 View
22 960.84 cm^-1 View
23 962.15 cm^-1 View
24 1016.26 cm^-1 View
25 1035.98 cm^-1 View
26 1060.07 cm^-1 View
27 1087.30 cm^-1 View
28 1104.82 cm^-1 View
29 1120.73 cm^-1 View
30 1126.46 cm^-1 View
31 1132.71 cm^-1 View
32 1137.09 cm^-1 View
33 1141.01 cm^-1 View
34 1150.92 cm^-1 View
35 1151.64 cm^-1 View
36 1158.05 cm^-1 View
37 1168.91 cm^-1 View
38 1188.82 cm^-1 View
39 1213.57 cm^-1 View
40 1275.96 cm^-1 View
41 1303.38 cm^-1 View
42 1304.66 cm^-1 View
43 1357.02 cm^-1 View
44 1377.23 cm^-1 View
45 1384.32 cm^-1 View
46 1388.23 cm^-1 View
47 1397.51 cm^-1 View
48 1405.81 cm^-1 View
49 1408.70 cm^-1 View
50 1409.37 cm^-1 View
51 1411.48 cm^-1 View
52 1411.64 cm^-1 View
53 1414.99 cm^-1 View
54 1418.55 cm^-1 View
55 1422.56 cm^-1 View
56 1433.23 cm^-1 View
57 1442.46 cm^-1 View
58 2905.71 cm^-1 View
59 2912.10 cm^-1 View
60 2924.58 cm^-1 View
61 2953.67 cm^-1 View
62 2954.63 cm^-1 View
63 2955.45 cm^-1 View
64 3009.13 cm^-1 View
65 3013.03 cm^-1 View
66 3032.67 cm^-1 View
67 3034.06 cm^-1 View
68 3035.13 cm^-1 View
69 3078.63 cm^-1 View
70 3078.65 cm^-1 View
71 3085.11 cm^-1 View
72 3085.27 cm^-1 View
73 3181.86 cm^-1 View
74 3182.08 cm^-1 View
75 3881.94 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	26.76	kJ mol^-1
Polar Solvation Energy	-10.01	kJ mol^-1
Nonpolar Solvation Energy	36.74	kJ mol^-1

Surface Area	140.71	Å²
Charge of Molecule	0
Dipole	1.86	Debye