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)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-337.470204
Energy at 298.15K 
HF Energy-336.784541
Nuclear repulsion energy132.257649
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)/6-31+G**
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 3229 3098 0.00      
2 A1 1137 1091 0.00      
3 A1 685 658 0.00      
4 E 1416 1359 0.00      
4 E 1416 1359 0.00      
5 E 1175 1127 0.00      
5 E 1175 1127 0.00      
6 E 495 475 0.00      
6 E 495 475 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5610.9 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5384.2 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 CCSD(T)/6-31+G**
ABC
0.33754 0.33754 0.18512

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.345
H2 0.000 0.000 1.432
F3 0.000 1.264 -0.130
F4 1.095 -0.632 -0.130
F5 -1.095 -0.632 -0.130

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.08731.35031.35031.3503
H21.08732.00952.00952.0095
F31.35032.00952.18942.1894
F41.35032.00952.18942.1894
F51.35032.00952.18942.1894

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 110.593 H2 C1 F4 110.593
H2 C1 F5 110.593 F3 C1 F4 108.326
F3 C1 F5 108.326 F4 C1 F5 108.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability