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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-238.554478
Energy at 298.15K 
HF Energy-237.911067
Nuclear repulsion energy77.897961
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 CCSD=FULL/6-31G(2df,p)
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 3105 2924 41.68      
2 A1 1586 1493 2.40      
3 A1 1178 1109 93.70      
4 A1 547 515 4.94      
5 A2 1329 1251 0.00      
6 B1 3168 2983 53.15      
7 B1 1230 1158 20.89      
8 B2 1530 1441 34.63      
9 B2 1201 1130 192.72      

Unscaled Zero Point Vibrational Energy (zpe) 7435.9 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 7001.6 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 CCSD=FULL/6-31G(2df,p)
ABC
1.68111 0.35914 0.31405

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.494
H2 -0.903 0.000 1.106
H3 0.903 0.000 1.106
F4 0.000 1.092 -0.287
F5 0.000 -1.092 -0.287

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09121.09121.34251.3425
H21.09121.80661.98741.9874
H31.09121.80661.98741.9874
F41.34251.98741.98742.1836
F51.34251.98741.98742.1836

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 111.740 H2 C1 F4 109.055
H2 C1 F5 109.055 H3 C1 F4 109.055
H3 C1 F5 109.055 F4 C1 F5 108.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability