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All results from a given calculation for CH2CHF (Ethene, fluoro-)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-177.572128
Energy at 298.15K-177.567813
HF Energy-176.881952
Nuclear repulsion energy68.220347
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 HF/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3456 3256 9.43      
2 A' 3427 3229 9.16      
3 A' 3363 3168 0.51      
4 A' 1894 1784 113.21      
5 A' 1561 1470 7.73      
6 A' 1457 1373 1.29      
7 A' 1286 1212 113.35      
8 A' 1033 973 47.80      
9 A' 524 493 5.40      
10 A" 1094 1031 18.21      
11 A" 1026 967 73.71      
12 A" 800 754 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 10459.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9855.0 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 MP2=FULL/6-31G*
ABC
2.16578 0.35084 0.30193

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.438 0.000
C2 1.192 -0.145 0.000
F3 -1.149 -0.278 0.000
H4 -0.186 1.506 0.000
H5 1.292 -1.223 0.000
H6 2.084 0.466 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32691.35371.08412.10382.0841
C21.32692.34482.15051.08231.0814
F31.35372.34482.02712.61743.3176
H41.08412.15052.02713.10312.4968
H52.10381.08232.61743.10311.8656
H62.08411.08143.31762.49681.8656

picture of Ethene, fluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.462 C1 C2 H6 119.755
C2 C1 F3 122.366 C2 C1 H4 125.704
F3 C1 H4 111.931 H5 C2 H6 118.782
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability