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All results from a given calculation for SiC2 (Silicon dicarbide)

using model chemistry: B3LYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-365.528096
Energy at 298.15K 
HF Energy-365.528096
Nuclear repulsion energy62.838150
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1838 1772 26.91 34.41 0.08 0.15
2 A1 784 756 158.57 47.70 0.20 0.33
3 B2 116i 112i 93.33 12.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1252.7 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 1207.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31+G**
ABC
1.73958 0.42808 0.34354

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C2v

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