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

using model chemistry: QCISD(T)/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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-238.722003
Energy at 298.15K 
HF Energy-237.998827
Nuclear repulsion energy77.124987
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(T)/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 3073 2971        
2 A1 1552 1500        
3 A1 1124 1086        
4 A1 528 511        
5 A2 1278 1236        
6 B1 3147 3043        
7 B1 1191 1151        
8 B2 1465 1416        
9 B2 1110 1074        

Unscaled Zero Point Vibrational Energy (zpe) 7233.8 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 6993.6 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(T)/aug-cc-pVTZ
ABC
1.64051 0.35253 0.30795

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.506
H2 -0.912 0.000 1.103
H3 0.912 0.000 1.103
F4 0.000 1.102 -0.291
F5 0.000 -1.102 -0.291

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09041.09041.36001.3600
H21.09041.82421.99781.9978
H31.09041.82421.99781.9978
F41.36001.99781.99782.2040
F51.36001.99781.99782.2040

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 113.539 H2 C1 F4 108.733
H2 C1 F5 108.733 H3 C1 F4 108.733
H3 C1 F5 108.733 F4 C1 F5 108.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability