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

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**
 hartrees
Energy at 0K-238.442967
Energy at 298.15K 
HF Energy-237.911784
Nuclear repulsion energy76.492171
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)=FULL/6-31+G**
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 3145 3145        
2 A1 1575 1575        
3 A1 1111 1111        
4 A1 513 513        
5 A2 1290 1290        
6 B1 3233 3233        
7 B1 1190 1190        
8 B2 1479 1479        
9 B2 1103 1103        

Unscaled Zero Point Vibrational Energy (zpe) 7319.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7319.4 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 QCISD(T)=FULL/6-31+G**
ABC
1.62510 0.34544 0.30205

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.511
H2 -0.913 0.000 1.102
H3 0.913 0.000 1.102
F4 0.000 1.114 -0.293
F5 0.000 -1.114 -0.293

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08781.08781.37341.3734
H21.08781.82662.00492.0049
H31.08781.82662.00492.0049
F41.37342.00492.00492.2272
F51.37342.00492.00492.2272

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 114.198 H2 C1 F4 108.538
H2 C1 F5 108.538 H3 C1 F4 108.538
H3 C1 F5 108.538 F4 C1 F5 108.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability