return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-238.530580
Energy at 298.15K 
HF Energy-237.962170
Nuclear repulsion energy77.096541
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)/6-311G*
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 3074 2959        
2 A1 1566 1507        
3 A1 1137 1095        
4 A1 534 514        
5 A2 1305 1256        
6 B1 3149 3031        
7 B1 1203 1158        
8 B2 1505 1449        
9 B2 1142 1099        

Unscaled Zero Point Vibrational Energy (zpe) 7307.3 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7034.0 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)/6-311G*
ABC
1.65777 0.35062 0.30718

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.914 0.000 1.102
H3 0.914 0.000 1.102
F4 0.000 1.105 -0.289
F5 0.000 -1.105 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09471.09471.35811.3581
H21.09471.82851.99831.9983
H31.09471.82851.99831.9983
F41.35811.99831.99832.2100
F51.35811.99831.99832.2100

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 113.266 H2 C1 F4 108.647
H2 C1 F5 108.647 H3 C1 F4 108.647
H3 C1 F5 108.647 F4 C1 F5 108.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability