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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-390.509489
Energy at 298.15K 
HF Energy-390.165787
Nuclear repulsion energy63.081578
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 MP2/6-31G(2df,p)
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 2327 2198 32.01 175.02 0.04 0.07
2 A1 1041 984 229.58 4.02 0.67 0.81
3 A1 895 846 40.97 5.00 0.29 0.45
4 E 2330 2201 141.69 44.55 0.75 0.86
4 E 2330 2201 141.69 44.55 0.75 0.86
5 E 1003 947 96.83 11.70 0.75 0.86
5 E 1003 947 96.83 11.70 0.75 0.86
6 E 749 707 60.77 7.04 0.75 0.86
6 E 749 707 60.77 7.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6213.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5868.7 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 MP2/6-31G(2df,p)
ABC
2.86360 0.47428 0.47428

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.500
F2 0.000 0.000 -1.102
H3 0.000 1.395 0.973
H4 -1.208 -0.698 0.973
H5 1.208 -0.698 0.973

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60191.47321.47321.4732
F21.60192.50012.50012.5001
H31.47322.50012.41682.4168
H41.47322.50012.41682.4168
H51.47322.50012.41682.4168

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.712 F2 Si1 H4 108.712
F2 Si1 H5 108.712 H3 Si1 H4 110.220
H3 Si1 H5 110.220 H4 Si1 H5 110.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability