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

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-238.619314
Energy at 298.15K 
HF Energy-237.997456
Nuclear repulsion energy77.344865
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 CCSD=FULL/TZVP
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 3117 2953 44.71      
2 A1 1583 1500 3.04      
3 A1 1150 1090 111.48      
4 A1 546 517 6.21      
5 A2 1318 1249 0.00      
6 B1 3191 3023 40.64      
7 B1 1225 1161 24.23      
8 B2 1525 1445 38.20      
9 B2 1145 1085 246.50      

Unscaled Zero Point Vibrational Energy (zpe) 7399.9 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 7011.4 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 CCSD=FULL/TZVP
ABC
1.65673 0.35395 0.30946

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.909 0.000 1.102
H3 0.909 0.000 1.102
F4 0.000 1.100 -0.290
F5 0.000 -1.100 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08871.08871.35511.3551
H21.08871.81731.99271.9927
H31.08871.81731.99271.9927
F41.35511.99271.99272.1997
F51.35511.99271.99272.1997

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 113.161 H2 C1 F4 108.769
H2 C1 F5 108.769 H3 C1 F4 108.769
H3 C1 F5 108.769 F4 C1 F5 108.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability