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 CH2F2 (Methane, difluoro-)

using model chemistry: M06-2X/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/Def2TZVPP
 hartrees
Energy at 0K-239.004622
Energy at 298.15K-239.007477
HF Energy-239.004622
Nuclear repulsion energy77.538652
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 M06-2X/Def2TZVPP
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 3092 3092 38.61 109.77 0.09 0.16
2 A1 1551 1551 0.98 3.79 0.75 0.85
3 A1 1161 1161 109.09 4.30 0.23 0.37
4 A1 541 541 5.70 1.36 0.68 0.81
5 A2 1293 1293 0.00 7.05 0.75 0.86
6 B1 3163 3163 31.90 39.06 0.75 0.86
7 B1 1198 1198 20.35 1.43 0.75 0.86
8 B2 1480 1480 21.44 1.70 0.75 0.86
9 B2 1150 1150 247.97 2.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7314.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7314.2 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 M06-2X/Def2TZVPP
ABC
1.65641 0.35664 0.31154

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.910 0.000 1.102
H3 0.910 0.000 1.102
F4 0.000 1.096 -0.290
F5 0.000 -1.096 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08951.08951.35151.3515
H21.08951.81901.99081.9908
H31.08951.81901.99081.9908
F41.35151.99081.99082.1910
F51.35151.99081.99082.1910

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 113.188 H2 C1 F4 108.810
H2 C1 F5 108.810 H3 C1 F4 108.810
H3 C1 F5 108.810 F4 C1 F5 108.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.194      
2 H 0.113      
3 H 0.113      
4 F -0.210      
5 F -0.210      


Electric dipole moments An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.