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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-236.946912
Energy at 298.15K 
HF Energy-236.607257
Nuclear repulsion energy75.104542
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/3-21G*
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 3069 2950 38.98      
2 A1 1623 1559 5.15      
3 A1 1089 1046 69.33      
4 A1 499 479 8.55      
5 A2 1299 1248 0.00      
6 B1 3118 2996 71.46      
7 B1 1181 1135 20.64      
8 B2 1529 1470 43.29      
9 B2 1154 1110 115.67      

Unscaled Zero Point Vibrational Energy (zpe) 7280.2 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 6997.0 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/3-21G*
ABC
1.59963 0.32978 0.28881

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.512
H2 -0.903 0.000 1.130
H3 0.903 0.000 1.130
F4 0.000 1.141 -0.296
F5 0.000 -1.141 -0.296

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09391.09391.39831.3983
H21.09391.80582.03712.0371
H31.09391.80582.03712.0371
F41.39832.03712.03712.2822
F51.39832.03712.03712.2822

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 111.258 H2 C1 F4 109.043
H2 C1 F5 109.043 H3 C1 F4 109.043
H3 C1 F5 109.043 F4 C1 F5 109.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability