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

using model chemistry: CCSD(T)=FULL/cc-pV(T+d)Z

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(T)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-238.741014
Energy at 298.15K 
HF Energy-237.995285
Nuclear repulsion energy77.511450
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(T)=FULL/cc-pV(T+d)Z
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 3099 2972        
2 A1 1571 1507        
3 A1 1148 1101        
4 A1 540 518        
5 A2 1304 1251        
6 B1 3153 3024        
7 B1 1208 1159        
8 B2 1491 1430        
9 B2 1149 1102        

Unscaled Zero Point Vibrational Energy (zpe) 7330.9 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 7031.1 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(T)=FULL/cc-pV(T+d)Z
ABC
1.66866 0.35507 0.31055

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.904 0.000 1.100
H3 0.904 0.000 1.100
F4 0.000 1.098 -0.289
F5 0.000 -1.098 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08541.08541.35191.3519
H21.08541.80881.98791.9879
H31.08541.80881.98791.9879
F41.35191.98791.98792.1965
F51.35191.98791.98792.1965

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 112.876 H2 C1 F4 108.807
H2 C1 F5 108.807 H3 C1 F4 108.807
H3 C1 F5 108.807 F4 C1 F5 108.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability