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

using model chemistry: QCISD(T)/aug-cc-pCVTZ

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-pCVTZ
 hartrees
Energy at 0K-238.732796
Energy at 298.15K 
HF Energy-237.999436
Nuclear repulsion energy77.137692
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-pCVTZ
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 3073        
2 A1 1551 1551        
3 A1 1123 1123        
4 A1 529 529        
5 A2 1279 1279        
6 B1 3148 3148        
7 B1 1191 1191        
8 B2 1465 1465        
9 B2 1109 1109        

Unscaled Zero Point Vibrational Energy (zpe) 7233.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7233.6 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-pCVTZ
ABC
1.64121 0.35263 0.30805

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

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
C11.09031.09031.35981.3598
H21.09031.82411.99751.9975
H31.09031.82411.99751.9975
F41.35981.99751.99752.2037
F51.35981.99751.99752.2037

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 113.550 H2 C1 F4 108.729
H2 C1 F5 108.729 H3 C1 F4 108.729
H3 C1 F5 108.729 F4 C1 F5 108.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability