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 CH3F (Methyl fluoride)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-139.380578
Energy at 298.15K-139.383619
HF Energy-139.039416
Nuclear repulsion energy37.384416
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 MP3=FULL/6-31G**
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 3143 3143 26.28      
2 A1 1564 1564 10.01      
3 A1 1134 1134 87.77      
4 E 3240 3240 44.13      
4 E 3240 3240 44.13      
5 E 1569 1569 1.01      
5 E 1569 1569 1.01      
6 E 1237 1237 1.79      
6 E 1237 1237 1.79      

Unscaled Zero Point Vibrational Energy (zpe) 8965.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8965.4 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 MP3=FULL/6-31G**
ABC
5.29664 0.85694 0.85694

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.632
F2 0.000 0.000 0.751
H3 0.000 1.026 -0.990
H4 0.889 -0.513 -0.990
H5 -0.889 -0.513 -0.990

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.38341.08661.08661.0866
F21.38342.02112.02112.0211
H31.08662.02111.77711.7771
H41.08662.02111.77711.7771
H51.08662.02111.77711.7771

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 109.229 F2 C1 H4 109.229
F2 C1 H5 109.229 H3 C1 H4 109.713
H3 C1 H5 109.713 H4 C1 H5 109.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability