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 CHF2 (difluoromethyl radical)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-237.733818
Energy at 298.15K-237.735062
HF Energy-237.261341
Nuclear repulsion energy69.494079
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3156 3013        
2 A' 1183 1129        
3 A' 1071 1023        
4 A' 531 507        
5 A" 1383 1320        
6 A" 1212 1157        

Unscaled Zero Point Vibrational Energy (zpe) 4268.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 4075.1 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 MP4/6-31G*
ABC
2.21301 0.35808 0.31306

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.514 0.000
H2 -0.737 1.292 0.000
F3 0.031 -0.243 1.108
F4 0.031 -0.243 -1.108

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09331.34191.3419
H21.09332.04302.0430
F31.34192.04302.2162
F41.34192.04302.2162

picture of difluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 113.666 H2 C1 F4 113.666
F3 C1 F4 111.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability