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 SiF2 (Silicon difluoride)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-488.925560
Energy at 298.15K 
HF Energy-488.925560
Nuclear repulsion energy96.607857
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/cc-pVDZ
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 804 799 88.59 5.61 0.40 0.57
2 A1 299 298 13.12 0.72 0.54 0.70
3 B2 829 824 109.96 6.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 966.1 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 960.5 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/cc-pVDZ 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.