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

using model chemistry: CCSD(T)/cc-pCVTZ

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(T)/cc-pCVTZ
 hartrees
Energy at 0K-238.710981
Energy at 298.15K 
HF Energy-237.995645
Nuclear repulsion energy77.370358
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(T)/cc-pCVTZ
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 3076 2972        
2 A1 1557 1504        
3 A1 1141 1102        
4 A1 537 519        
5 A2 1292 1248        
6 B1 3147 3040        
7 B1 1203 1162        
8 B2 1483 1432        
9 B2 1140 1101        

Unscaled Zero Point Vibrational Energy (zpe) 7287.6 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 7039.8 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(T)/cc-pCVTZ
ABC
1.65877 0.35404 0.30958

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.501
H2 -0.908 0.000 1.103
H3 0.908 0.000 1.103
F4 0.000 1.100 -0.290
F5 0.000 -1.100 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08941.08941.35431.3543
H21.08941.81611.99311.9931
H31.08941.81611.99311.9931
F41.35431.99311.99312.1994
F51.35431.99311.99312.1994

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 112.932 H2 C1 F4 108.810
H2 C1 F5 108.810 H3 C1 F4 108.810
H3 C1 F5 108.810 F4 C1 F5 108.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability