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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-490.513337
Energy at 298.15K 
HF Energy-490.513337
Nuclear repulsion energy117.777221
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 mPW1PW91/6-311G**
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 2309 2209 54.39 177.85 0.11 0.19
2 A1 983 941 154.02 16.86 0.67 0.80
3 A1 862 824 67.90 4.43 0.24 0.39
4 A1 316 302 20.35 0.99 0.74 0.85
5 A2 738 706 0.00 19.39 0.75 0.86
6 B1 2320 2220 148.68 43.63 0.75 0.86
7 B1 719 688 150.17 6.42 0.75 0.86
8 B2 1006 962 333.12 2.95 0.75 0.86
9 B2 902 863 1.82 9.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5076.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4856.9 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 mPW1PW91/6-311G**
ABC
0.80233 0.25334 0.20724

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

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