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

using model chemistry: QCISD(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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-238.531335
Energy at 298.15K 
HF Energy-237.962109
Nuclear repulsion energy77.065192
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 QCISD(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 3072 2958        
2 A1 1565 1506        
3 A1 1134 1092        
4 A1 533 513        
5 A2 1304 1255        
6 B1 3147 3030        
7 B1 1202 1157        
8 B2 1504 1448        
9 B2 1139 1097        

Unscaled Zero Point Vibrational Energy (zpe) 7299.6 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 7028.0 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 QCISD(T)/6-311G*
ABC
1.65678 0.35029 0.30691

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.915 0.000 1.102
H3 0.915 0.000 1.102
F4 0.000 1.106 -0.289
F5 0.000 -1.106 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09491.09491.35871.3587
H21.09491.82901.99891.9989
H31.09491.82901.99891.9989
F41.35871.99891.99892.2110
F51.35871.99891.99892.2110

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 113.286 H2 C1 F4 108.641
H2 C1 F5 108.641 H3 C1 F4 108.641
H3 C1 F5 108.641 F4 C1 F5 108.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability