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 CHF3 (Methane, trifluoro-)

using model chemistry: MP4=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/cc-pCVTZ
 hartrees
Energy at 0K-338.094095
Energy at 298.15K 
HF Energy-336.907195
Nuclear repulsion energy133.660025
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 MP4=FULL/cc-pCVTZ
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 3161 3161 0.00      
2 A1 1151 1151 0.00      
3 A1 705 705 0.00      
4 E 1418 1418 0.00      
4 E 1418 1418 0.00      
5 E 1187 1187 0.00      
5 E 1187 1187 0.00      
6 E 511 511 0.00      
6 E 511 511 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5624.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5624.1 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 MP4=FULL/cc-pCVTZ
ABC
0.34479 0.34479 0.18898

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.337
H2 0.000 0.000 1.424
F3 0.000 1.251 -0.128
F4 1.083 -0.626 -0.128
F5 -1.083 -0.626 -0.128

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.08661.33461.33461.3346
H21.08661.99311.99311.9931
F31.33461.99312.16682.1668
F41.33461.99312.16682.1668
F51.33461.99312.16682.1668

picture of Methane, trifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.389 H2 C1 F4 110.389
H2 C1 F5 110.389 F3 C1 F4 108.538
F3 C1 F5 108.538 F4 C1 F5 108.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability