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All results from a given calculation for CHF3 (Methane, trifluoro-)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-337.695786
Energy at 298.15K 
HF Energy-336.883157
Nuclear repulsion energy132.994461
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 QCISD(T)=FULL/Sadlej_pVTZ
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 3130 3130 0.00      
2 A1 1134 1134 0.00      
3 A1 696 696 0.00      
4 E 1377 1377 0.00      
4 E 1377 1377 0.00      
5 E 1166 1166 0.00      
5 E 1166 1166 0.00      
6 E 504 504 0.00      
6 E 504 504 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5526.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5526.6 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 QCISD(T)=FULL/Sadlej_pVTZ
ABC
0.34148 0.34148 0.18755

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Sadlej_pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.343
H2 0.000 0.000 1.445
F3 0.000 1.256 -0.130
F4 1.088 -0.628 -0.130
F5 -1.088 -0.628 -0.130

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.10221.34171.34171.3417
H21.10222.01402.01402.0140
F31.34172.01402.17512.1751
F41.34172.01402.17512.1751
F51.34172.01402.17512.1751

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 110.615 H2 C1 F4 110.615
H2 C1 F5 110.615 F3 C1 F4 108.304
F3 C1 F5 108.304 F4 C1 F5 108.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability