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

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-238.547752
Energy at 298.15K 
HF Energy-237.966131
Nuclear repulsion energy77.124604
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)/6-311G**
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 3083 2974        
2 A1 1556 1501        
3 A1 1138 1097        
4 A1 535 516        
5 A2 1303 1257        
6 B1 3154 3043        
7 B1 1203 1160        
8 B2 1508 1455        
9 B2 1145 1105        

Unscaled Zero Point Vibrational Energy (zpe) 7311.9 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 7053.8 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)/6-311G**
ABC
1.65599 0.35118 0.30748

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.913 0.000 1.104
H3 0.913 0.000 1.104
F4 0.000 1.104 -0.290
F5 0.000 -1.104 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09431.09431.35771.3577
H21.09431.82511.99871.9987
H31.09431.82511.99871.9987
F41.35771.99871.99872.2083
F51.35771.99871.99872.2083

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 113.015 H2 C1 F4 108.729
H2 C1 F5 108.729 H3 C1 F4 108.729
H3 C1 F5 108.729 F4 C1 F5 108.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability