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 SiHF3 (trifluorosilane)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-588.672135
Energy at 298.15K 
HF Energy-588.016142
Nuclear repulsion energy183.295111
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 MP3/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 2421 2294 64.94      
2 A1 842 798 81.26      
3 A1 405 384 87.34      
4 E 1004 951 251.42      
4 E 1004 951 251.42      
5 E 841 798 33.09      
6 E 289 274 16.13      
5 E 841 798 33.09      
6 E 289 274 16.13      

Unscaled Zero Point Vibrational Energy (zpe) 3967.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3761.2 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 MP3/cc-pVDZ
ABC
0.22511 0.22511 0.12907

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.335
H2 0.000 0.000 1.794
F3 0.000 1.514 -0.240
F4 1.311 -0.757 -0.240
F5 -1.311 -0.757 -0.240

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45971.61911.61911.6191
H21.45972.53562.53562.5356
F31.61912.53562.62202.6220
F41.61912.53562.62202.6220
F51.61912.53562.62202.6220

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.780 H2 Si1 F4 110.780
H2 Si1 F5 110.780 F3 Si1 F4 108.132
F3 Si1 F5 108.132 F4 Si1 F5 108.132
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability