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

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-337.641479
Energy at 298.15K 
HF Energy-336.865257
Nuclear repulsion energy133.449149
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)/6-311G**
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 3176 3064 0.00      
2 A1 1156 1116 0.00      
3 A1 706 681 0.00      
4 E 1440 1389 0.00      
4 E 1440 1389 0.00      
5 E 1204 1162 0.00      
5 E 1204 1162 0.00      
6 E 514 496 0.00      
6 E 514 496 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5677.2 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 5476.8 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)/6-311G**
ABC
0.34369 0.34369 0.18833

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.336
H2 0.000 0.000 1.427
F3 0.000 1.253 -0.128
F4 1.085 -0.627 -0.128
F5 -1.085 -0.627 -0.128

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.09091.33641.33641.3364
H21.09091.99711.99711.9971
F31.33641.99712.17062.1706
F41.33641.99712.17062.1706
F51.33641.99712.17062.1706

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 110.321 H2 C1 F4 110.321
H2 C1 F5 110.321 F3 C1 F4 108.608
F3 C1 F5 108.608 F4 C1 F5 108.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability