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

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.274949
Nuclear repulsion energy75.382292
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 AM1
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 3003 2863 12.21      
2 A1 1316 1255 64.43      
3 A1 610 582 42.49      
4 E 1503 1433 161.20      
4 E 1503 1433 161.20      
5 E 1229 1172 3.13      
5 E 1229 1172 3.13      
6 E 433 412 10.04      
6 E 433 412 10.04      

Unscaled Zero Point Vibrational Energy (zpe) 5628.8 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5367.0 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 AM1
ABC
0.33422 0.33422 0.18668

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.388
H2 0.000 0.000 1.518
F3 0.000 1.259 -0.146
F4 1.090 -0.629 -0.146
F5 -1.090 -0.629 -0.146

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.12971.36761.36761.3676
H21.12972.08672.08672.0867
F31.36762.08672.18022.1802
F41.36762.08672.18022.1802
F51.36762.08672.18022.1802

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 113.014 H2 C1 F4 113.014
H2 C1 F5 113.014 F3 C1 F4 105.707
F3 C1 F5 105.707 F4 C1 F5 105.707
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability