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: CCSD(T)/aug-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 CCSD(T)/aug-cc-pCVTZ
 hartrees
Energy at 0K-337.897024
Energy at 298.15K 
HF Energy-336.912046
Nuclear repulsion energy133.583282
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 CCSD(T)/aug-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 3156 3156 0.00      
2 A1 1151 1151 0.00      
3 A1 702 702 0.00      
4 E 1407 1407 0.00      
4 E 1407 1407 0.00      
5 E 1181 1181 0.00      
5 E 1181 1181 0.00      
6 E 509 509 0.00      
6 E 509 509 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5601.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5601.3 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 CCSD(T)/aug-cc-pCVTZ
ABC
0.34441 0.34441 0.18896

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.340
H2 0.000 0.000 1.429
F3 0.000 1.251 -0.129
F4 1.083 -0.626 -0.129
F5 -1.083 -0.626 -0.129

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.08851.33601.33601.3360
H21.08851.99751.99751.9975
F31.33601.99752.16702.1670
F41.33601.99752.16702.1670
F51.33601.99752.16702.1670

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 110.536 H2 C1 F4 110.536
H2 C1 F5 110.536 F3 C1 F4 108.386
F3 C1 F5 108.386 F4 C1 F5 108.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability