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/Sadlej_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 MP4/Sadlej_pVTZ
 hartrees
Energy at 0K-337.639875
Energy at 298.15K 
HF Energy-336.882354
Nuclear repulsion energy132.604473
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/Sadlej_pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3126 3126 0.00      
2 A1 1119 1119 0.00      
3 A1 688 688 0.00      
4 E 1366 1366 0.00      
4 E 1366 1366 0.00      
5 E 1145 1145 0.00      
5 E 1145 1145 0.00      
6 E 498 498 0.00      
6 E 498 498 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5475.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5475.1 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/Sadlej_pVTZ
ABC
0.33948 0.33948 0.18644

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Sadlej_pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.344
H2 0.000 0.000 1.447
F3 0.000 1.260 -0.130
F4 1.091 -0.630 -0.130
F5 -1.091 -0.630 -0.130

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.10331.34581.34581.3458
H21.10332.01872.01872.0187
F31.34582.01872.18162.1816
F41.34582.01872.18162.1816
F51.34582.01872.18162.1816

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 110.630 H2 C1 F4 110.630
H2 C1 F5 110.630 F3 C1 F4 108.288
F3 C1 F5 108.288 F4 C1 F5 108.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability