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All results from a given calculation for CH3F (Methyl fluoride)

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/6-31+G**
 hartrees
Energy at 0K-139.402626
Energy at 298.15K-139.405649
HF Energy-139.048262
Nuclear repulsion energy37.019655
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(TQ)/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 3107 3107        
2 A1 1517 1517        
3 A1 1056 1056        
4 E 3210 3210        
4 E 3209 3209        
5 E 1540 1540        
5 E 1539 1539        
6 E 1207 1207        
6 E 1207 1207        

Unscaled Zero Point Vibrational Energy (zpe) 8795.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8795.5 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(TQ)/6-31+G**
ABC
5.20666 0.83864 0.83864

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.646
F2 0.000 0.000 0.759
H3 0.000 1.035 -0.986
H4 0.896 -0.517 -0.986
H5 -0.896 -0.517 -0.986

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.40461.08931.08931.0893
F21.40462.02852.02852.0285
H31.08932.02851.79241.7924
H41.08932.02851.79241.7924
H51.08932.02851.79241.7924

picture of Methyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 H3 108.197 F2 C1 H4 108.197
F2 C1 H5 108.197 H3 C1 H4 110.715
H3 C1 H5 110.715 H4 C1 H5 110.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability