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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-390.609551
Energy at 298.15K 
HF Energy-390.225313
Nuclear repulsion energy62.869583
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 MP2/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 2319 2202 32.63 254.40 0.03 0.07
2 A1 1022 971 218.62 3.62 0.75 0.86
3 A1 881 837 64.26 4.40 0.34 0.51
4 E 2323 2206 149.80 52.35 0.75 0.86
4 E 2323 2206 149.80 52.35 0.75 0.86
5 E 996 945 101.25 9.84 0.75 0.86
5 E 996 945 101.25 9.84 0.75 0.86
6 E 742 704 62.10 8.05 0.75 0.86
6 E 742 704 62.10 8.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6171.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5859.9 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 MP2/cc-pVTZ
ABC
2.85306 0.47065 0.47065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.504
F2 0.000 0.000 -1.106
H3 0.000 1.398 0.968
H4 -1.211 -0.699 0.968
H5 1.211 -0.699 0.968

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60991.47321.47321.4732
F21.60992.50172.50172.5017
H31.47322.50172.42132.4213
H41.47322.50172.42132.4213
H51.47322.50172.42132.4213

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.390 F2 Si1 H4 108.390
F2 Si1 H5 108.390 H3 Si1 H4 110.530
H3 Si1 H5 110.530 H4 Si1 H5 110.530
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability