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/daug-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 CCSD/daug-cc-pVTZ
 hartrees
Energy at 0K-238.700504
Energy at 298.15K 
HF Energy-238.000015
Nuclear repulsion energy77.449396
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/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3100 3100 37.99      
2 A1 1571 1571 0.57      
3 A1 1151 1151 101.00      
4 A1 540 540 5.51      
5 A2 1299 1299 0.00      
6 B1 3172 3172 27.57      
7 B1 1208 1208 17.94      
8 B2 1487 1487 17.04      
9 B2 1144 1144 244.96      

Unscaled Zero Point Vibrational Energy (zpe) 7335.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7335.7 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/daug-cc-pVTZ
ABC
1.65234 0.35581 0.31075

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.503
H2 -0.909 0.000 1.102
H3 0.909 0.000 1.102
F4 0.000 1.097 -0.290
F5 0.000 -1.097 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08841.08841.35371.3537
H21.08841.81831.99161.9916
H31.08841.81831.99161.9916
F41.35371.99161.99162.1937
F51.35371.99161.99162.1937

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 113.295 H2 C1 F4 108.797
H2 C1 F5 108.797 H3 C1 F4 108.797
H3 C1 F5 108.797 F4 C1 F5 108.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability