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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-177.394126
Energy at 298.15K 
HF Energy-176.925592
Nuclear repulsion energy67.386487
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3327 3161 1.95 38.54 0.71 0.83
2 A' 3254 3093 9.83 105.80 0.27 0.42
3 A' 3216 3056 0.96 55.87 0.18 0.31
4 A' 1719 1634 97.16 10.46 0.04 0.07
5 A' 1440 1368 4.85 2.99 0.51 0.68
6 A' 1348 1281 2.63 13.16 0.56 0.72
7 A' 1195 1136 95.11 1.41 0.30 0.46
8 A' 956 909 34.91 3.63 0.39 0.56
9 A' 486 462 4.33 1.70 0.66 0.79
10 A" 972 924 43.11 0.56 0.75 0.86
11 A" 846 804 56.01 1.32 0.75 0.86
12 A" 739 703 1.25 4.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9748.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9264.4 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 MP2/6-311G*
ABC
2.18319 0.35194 0.30308

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
C2 1.191 -0.157 0.000
F3 -1.149 -0.265 0.000
H4 -0.174 1.504 0.000
H5 1.281 -1.235 0.000
H6 2.084 0.452 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32901.34411.08452.10362.0844
C21.32902.34192.14921.08251.0813
F31.34412.34192.01962.61613.3115
H41.08452.14922.01963.10152.4908
H52.10361.08252.61613.10151.8693
H62.08441.08133.31152.49081.8693

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 121.124 C1 C2 H6 119.369
C2 C1 F3 122.352 C2 C1 H4 125.562
F3 C1 H4 112.086 H5 C2 H6 119.507
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability