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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B2PLYP=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-490.342386
Energy at 298.15K 
HF Energy-490.155591
Nuclear repulsion energy117.069277
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=FULL/TZVP
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 2324 2217 54.58 181.11 0.10 0.19
2 A1 982 937 139.16 12.91 0.70 0.82
3 A1 841 803 83.22 5.14 0.15 0.27
4 A1 303 289 20.29 1.16 0.73 0.84
5 A2 723 690 0.00 17.56 0.75 0.86
6 B1 2340 2233 144.30 40.17 0.75 0.86
7 B1 708 675 145.30 5.59 0.75 0.86
8 B2 964 919 342.88 2.76 0.75 0.86
9 B2 888 847 7.48 9.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5035.8 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 4805.1 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=FULL/TZVP
ABC
0.79521 0.24984 0.20441

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.458
F2 0.000 1.302 -0.494
F3 0.000 -1.302 -0.494
H4 1.240 0.000 1.245
H5 -1.240 0.000 1.245

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61281.61281.46881.4688
F21.61282.60322.50132.5013
F31.61282.60322.50132.5013
H41.46882.50132.50132.4806
H51.46882.50132.50132.4806

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.621 F2 Si1 H4 108.438
F2 Si1 H5 108.438 F3 Si1 H4 108.438
F3 Si1 H5 108.438 H4 Si1 H5 115.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability