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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-238.422957
Energy at 298.15K 
HF Energy-237.911894
Nuclear repulsion energy76.548530
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/6-31+G**
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 3164 2992 38.33      
2 A1 1581 1495 2.82      
3 A1 1120 1058 105.38      
4 A1 518 489 6.31      
5 A2 1294 1223 0.00      
6 B1 3252 3074 31.49      
7 B1 1197 1132 19.64      
8 B2 1485 1404 32.04      
9 B2 1113 1053 262.50      

Unscaled Zero Point Vibrational Energy (zpe) 7361.7 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 6959.8 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 QCISD/6-31+G**
ABC
1.62326 0.34644 0.30274

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.512
H2 -0.913 0.000 1.102
H3 0.913 0.000 1.102
F4 0.000 1.112 -0.293
F5 0.000 -1.112 -0.293

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08711.08711.37261.3726
H21.08711.82612.00392.0039
H31.08711.82612.00392.0039
F41.37262.00392.00392.2239
F51.37262.00392.00392.2239

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 114.264 H2 C1 F4 108.554
H2 C1 F5 108.554 H3 C1 F4 108.554
H3 C1 F5 108.554 F4 C1 F5 108.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability