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	96.28	kJ mol^-1
Total (Trans. + Rot. + Vib.)	106.20	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	48.28	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	81.54	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	167.02	J mol^-1 K^-1
Rotational	111.19	J mol^-1 K^-1
Vibrational	46.88	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	325.09	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-343.63	kJ mol^-1

Molecular Orbitals

1 -2816.89 eV View
2 -2151.92 eV View
3 -1316.95 eV View
4 -413.89 eV View
5 -278.43 eV View
6 -208.80 eV View
7 -208.69 eV View
8 -208.68 eV View
9 -201.00 eV View
10 -141.94 eV View
11 -141.92 eV View
12 -141.83 eV View
13 -98.87 eV View
14 -56.44 eV View
15 -56.18 eV View
16 -56.15 eV View
17 -28.11 eV View
18 -25.69 eV View
19 -21.94 eV View
20 -15.55 eV View
21 -14.77 eV View
22 -11.06 eV View
23 -10.07 eV View
24 -9.83 eV View
25 -9.59 eV View
26 -8.89 eV View
27 -7.42 eV View
28 4.29 eV View
29 7.93 eV View
30 10.67 eV View
31 11.97 eV View
32 13.53 eV View
33 16.26 eV View
34 18.42 eV View
35 22.30 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 64.72 cm^-1 View
2 121.78 cm^-1 View
3 301.82 cm^-1 View
4 403.58 cm^-1 View
5 579.67 cm^-1 View
6 755.73 cm^-1 View
7 815.67 cm^-1 View
8 842.48 cm^-1 View
9 890.97 cm^-1 View
10 986.54 cm^-1 View
11 1045.99 cm^-1 View
12 1292.56 cm^-1 View
13 1566.74 cm^-1 View
14 1619.76 cm^-1 View
15 3593.45 cm^-1 View

Calculation failed

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ATOM COORDINATES RADIUS EPS
1 -0.9999 3.2615 -1.9532 1.6000 78.3900
2 -1.9254 3.7137 -0.4583 0.0000 78.3900
3 -0.4415 2.4705 -2.1205 1.2000 78.3900
4 -2.5232 3.5671 -2.7993 1.9000 78.3900
5 -2.8617 2.4639 -3.4551 1.2000 78.3900
6 -2.1943 4.2895 -3.8611 1.2000 78.3900
7 -1.7355 2.9374 1.2660 1.8100 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri May 15 14:49:51 2020