Molecule Calculator (MolCalc)

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Molecular Orbitals

1 -1315.23 eV View
2 -297.59 eV View
3 -297.58 eV View
4 -97.31 eV View
5 -54.69 eV View
6 -54.68 eV View
7 -54.57 eV View
8 -25.06 eV View
9 -19.13 eV View
10 -14.63 eV View
11 -12.96 eV View
12 -11.18 eV View
13 -8.99 eV View
14 -3.28 eV View
15 2.67 eV View
16 7.11 eV View
17 11.46 eV View
18 16.60 eV View
19 18.51 eV View
20 20.70 eV View
21 20.90 eV View
22 24.93 eV View
23 25.50 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 768.48 cm^-1 View
2 847.49 cm^-1 View
3 859.75 cm^-1 View
4 870.69 cm^-1 View
5 877.54 cm^-1 View
6 988.90 cm^-1 View
7 1101.58 cm^-1 View
8 1103.40 cm^-1 View
9 1331.00 cm^-1 View
10 1363.36 cm^-1 View
11 1536.30 cm^-1 View
12 3162.57 cm^-1 View
13 3175.52 cm^-1 View
14 3181.98 cm^-1 View
15 3183.12 cm^-1 View

Calculation failed

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ATOM COORDINATES RADIUS EPS
1 -0.6882 -0.0253 -1.8482 1.7000 78.3900
2 0.3899 0.0940 -1.9507 1.2000 78.3900
3 -1.1672 -0.4096 -2.7483 1.2000 78.3900
4 -1.2507 -0.3095 -0.5705 1.7000 78.3900
5 -1.5542 1.4709 -1.1023 0.0000 78.3900
6 -0.6001 -0.4063 0.2981 1.2000 78.3900
7 -2.1571 -0.9099 -0.4993 1.2000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat Nov 28 08:38:15 2020