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

using model chemistry: CCD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-238.496402
Energy at 298.15K-238.499234
HF Energy-237.930480
Nuclear repulsion energy76.531570
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 CCD/aug-cc-pVDZ
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 3111 3000 37.29      
2 A1 1528 1474 0.73      
3 A1 1119 1079 100.82      
4 A1 521 502 5.54      
5 A2 1272 1226 0.00      
6 B1 3193 3079 26.31      
7 B1 1180 1138 18.19      
8 B2 1460 1408 16.16      
9 B2 1114 1075 242.29      

Unscaled Zero Point Vibrational Energy (zpe) 7248.2 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 6990.9 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 CCD/aug-cc-pVDZ
ABC
1.60978 0.34776 0.30362

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.511
H2 -0.922 0.000 1.112
H3 0.922 0.000 1.112
F4 0.000 1.109 -0.294
F5 0.000 -1.109 -0.294

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10011.10011.37071.3707
H21.10011.84302.01402.0140
H31.10011.84302.01402.0140
F41.37072.01402.01402.2187
F51.37072.01402.01402.2187

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 113.794 H2 C1 F4 108.710
H2 C1 F5 108.710 H3 C1 F4 108.710
H3 C1 F5 108.710 F4 C1 F5 108.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability