return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-490.250033
Energy at 298.15K 
HF Energy-490.250033
Nuclear repulsion energy116.714323
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 PBEPBEultrafine/aug-cc-pVTZ
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 2211 2187 49.03 231.85 0.07 0.13
2 A1 935 924 101.21 5.24 0.69 0.82
3 A1 816 807 66.50 8.57 0.09 0.16
4 A1 296 292 15.20 0.60 0.72 0.83
5 A2 697 689 0.00 7.43 0.75 0.86
6 B1 2230 2205 126.90 37.11 0.75 0.86
7 B1 677 670 105.42 2.84 0.75 0.86
8 B2 922 912 259.87 0.09 0.75 0.86
9 B2 853 844 0.71 4.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4818.4 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 4764.5 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
0.79335 0.24785 0.20331

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.