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	695.43	kJ mol^-1
Total (Trans. + Rot. + Vib.)	705.34	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	132.26	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	165.52	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	170.21	J mol^-1 K^-1
Rotational	123.36	J mol^-1 K^-1
Vibrational	83.32	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	376.89	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-185.95	kJ mol^-1

Molecular Orbitals

1 -300.31 eV View
2 -300.31 eV View
3 -300.25 eV View
4 -300.25 eV View
5 -300.25 eV View
6 -300.25 eV View
7 -300.19 eV View
8 -300.19 eV View
9 -300.19 eV View
10 -300.19 eV View
11 -29.93 eV View
12 -28.20 eV View
13 -26.90 eV View
14 -25.90 eV View
15 -25.05 eV View
16 -22.07 eV View
17 -21.26 eV View
18 -20.88 eV View
19 -19.52 eV View
20 -19.49 eV View
21 -16.43 eV View
22 -16.17 eV View
23 -15.77 eV View
24 -15.27 eV View
25 -15.16 eV View
26 -14.75 eV View
27 -14.50 eV View
28 -13.12 eV View
29 -13.00 eV View
30 -12.52 eV View
31 -12.39 eV View
32 -12.09 eV View
33 -12.00 eV View
34 -11.73 eV View
35 -11.43 eV View
36 -11.18 eV View
37 -11.03 eV View
38 -9.81 eV View
39 -9.56 eV View
40 14.57 eV View
41 15.62 eV View
42 16.27 eV View
43 16.30 eV View
44 16.35 eV View
45 17.03 eV View
46 17.59 eV View
47 17.93 eV View
48 18.12 eV View
49 18.14 eV View
50 19.02 eV View
51 19.25 eV View
52 19.66 eV View
53 19.86 eV View
54 20.12 eV View
55 20.55 eV View
56 20.59 eV View
57 20.71 eV View
58 20.95 eV View
59 21.10 eV View
60 21.30 eV View
61 21.37 eV View
62 21.65 eV View
63 22.00 eV View
64 22.09 eV View
65 22.33 eV View
66 23.08 eV View
67 23.36 eV View
68 23.38 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 122.65 cm^-1 View
2 141.51 cm^-1 View
3 211.69 cm^-1 View
4 279.71 cm^-1 View
5 316.14 cm^-1 View
6 326.19 cm^-1 View
7 378.39 cm^-1 View
8 418.83 cm^-1 View
9 420.81 cm^-1 View
10 487.64 cm^-1 View
11 534.79 cm^-1 View
12 562.85 cm^-1 View
13 601.47 cm^-1 View
14 816.42 cm^-1 View
15 845.42 cm^-1 View
16 865.02 cm^-1 View
17 891.97 cm^-1 View
18 895.26 cm^-1 View
19 930.81 cm^-1 View
20 941.63 cm^-1 View
21 945.89 cm^-1 View
22 970.64 cm^-1 View
23 998.75 cm^-1 View
24 1015.62 cm^-1 View
25 1017.22 cm^-1 View
26 1060.66 cm^-1 View
27 1076.59 cm^-1 View
28 1087.88 cm^-1 View
29 1088.94 cm^-1 View
30 1117.80 cm^-1 View
31 1128.12 cm^-1 View
32 1136.30 cm^-1 View
33 1143.36 cm^-1 View
34 1147.78 cm^-1 View
35 1150.47 cm^-1 View
36 1153.86 cm^-1 View
37 1158.82 cm^-1 View
38 1159.26 cm^-1 View
39 1175.20 cm^-1 View
40 1197.22 cm^-1 View
41 1197.85 cm^-1 View
42 1215.47 cm^-1 View
43 1220.22 cm^-1 View
44 1281.08 cm^-1 View
45 1305.57 cm^-1 View
46 1321.77 cm^-1 View
47 1348.34 cm^-1 View
48 1350.26 cm^-1 View
49 1351.81 cm^-1 View
50 1368.52 cm^-1 View
51 1377.93 cm^-1 View
52 1397.76 cm^-1 View
53 1405.28 cm^-1 View
54 1408.84 cm^-1 View
55 1409.38 cm^-1 View
56 1414.08 cm^-1 View
57 1416.77 cm^-1 View
58 1417.90 cm^-1 View
59 1418.71 cm^-1 View
60 1424.05 cm^-1 View
61 2863.11 cm^-1 View
62 2870.65 cm^-1 View
63 2951.50 cm^-1 View
64 2951.88 cm^-1 View
65 2953.61 cm^-1 View
66 2954.61 cm^-1 View
67 2959.71 cm^-1 View
68 2960.35 cm^-1 View
69 2966.37 cm^-1 View
70 2966.63 cm^-1 View
71 3031.08 cm^-1 View
72 3032.02 cm^-1 View
73 3032.43 cm^-1 View
74 3033.67 cm^-1 View
75 3037.83 cm^-1 View
76 3038.37 cm^-1 View
77 3042.94 cm^-1 View
78 3043.08 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	21.79	kJ mol^-1
Polar Solvation Energy	-0.89	kJ mol^-1
Nonpolar Solvation Energy	22.66	kJ mol^-1

Surface Area	128.84	Å²
Charge of Molecule	0
Dipole	0.00	Debye