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

using model chemistry: CCD/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-238.693407
Energy at 298.15K-238.696271
HF Energy-237.999566
Nuclear repulsion energy77.550483
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-pVTZ
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 3105 2972 37.80      
2 A1 1574 1506 0.54      
3 A1 1159 1109 102.71      
4 A1 543 520 5.76      
5 A2 1303 1247 0.00      
6 B1 3177 3041 26.87      
7 B1 1210 1158 18.36      
8 B2 1493 1429 17.93      
9 B2 1156 1107 242.71      

Unscaled Zero Point Vibrational Energy (zpe) 7360.4 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7043.9 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-pVTZ
ABC
1.65658 0.35677 0.31160

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.908 0.000 1.101
H3 0.908 0.000 1.101
F4 0.000 1.095 -0.290
F5 0.000 -1.095 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08821.08821.35161.3516
H21.08821.81671.98991.9899
H31.08821.81671.98991.9899
F41.35161.98991.98992.1907
F51.35161.98991.98992.1907

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 113.184 H2 C1 F4 108.819
H2 C1 F5 108.819 H3 C1 F4 108.819
H3 C1 F5 108.819 F4 C1 F5 108.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability