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: B2PLYP=FULLultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-490.200855
Energy at 298.15K 
HF Energy-490.053165
Nuclear repulsion energy117.836416
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 B2PLYP=FULLultrafine/6-31G**
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 2351 2351 73.45 137.33 0.10 0.19
2 A1 1018 1018 176.48 17.97 0.62 0.76
3 A1 883 883 46.13 5.37 0.19 0.33
4 A1 320 320 18.32 0.75 0.74 0.85
5 A2 761 761 0.00 13.54 0.75 0.86
6 B1 2359 2359 198.30 37.29 0.75 0.86
7 B1 736 736 147.46 4.84 0.75 0.86
8 B2 1050 1050 334.69 2.32 0.75 0.86
9 B2 931 931 0.03 8.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5204.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5204.2 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 B2PLYP=FULLultrafine/6-31G**
ABC
0.81160 0.25226 0.20683

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.449
F2 0.000 1.296 -0.489
F3 0.000 -1.296 -0.489
H4 1.230 0.000 1.255
H5 -1.230 0.000 1.255

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59961.59961.46991.4699
F21.59962.59122.49602.4960
F31.59962.59122.49602.4960
H41.46992.49602.49602.4592
H51.46992.49602.49602.4592

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.182 F2 Si1 H4 108.744
F2 Si1 H5 108.744 F3 Si1 H4 108.744
F3 Si1 H5 108.744 H4 Si1 H5 113.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability