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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-36.785652
Energy at 298.15K 
HF Energy-36.493037
Nuclear repulsion energy36.375021
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/CEP-121G
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' 3253 3175 8.06 34.26 0.68 0.81
2 A' 3207 3130 7.24 103.54 0.27 0.42
3 A' 3129 3054 0.01 75.66 0.17 0.28
4 A' 1624 1585 71.95 7.86 0.07 0.12
5 A' 1419 1385 5.65 8.10 0.39 0.56
6 A' 1308 1276 0.17 11.49 0.55 0.71
7 A' 1107 1081 57.99 3.59 0.54 0.70
8 A' 870 849 52.54 6.37 0.30 0.47
9 A' 448 438 5.31 2.61 0.68 0.81
10 A" 927 905 83.00 0.37 0.75 0.86
11 A" 802 782 33.74 1.14 0.75 0.86
12 A" 679 662 0.37 5.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9386.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9160.9 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/CEP-121G
ABC
2.00577 0.32891 0.28257

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.470 0.000
C2 1.232 -0.098 0.000
F3 -1.178 -0.347 0.000
H4 -0.262 1.527 0.000
H5 1.357 -1.180 0.000
H6 2.113 0.543 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.35661.43391.08902.13702.1146
C21.35662.42242.20751.08961.0899
F31.43392.42242.08662.66823.4095
H41.08902.20752.08663.15482.5713
H52.13701.08962.66823.15481.8819
H62.11461.08993.40952.57131.8819

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 121.373 C1 C2 H6 119.215
C2 C1 F3 120.456 C2 C1 H4 128.685
F3 C1 H4 110.858 H5 C2 H6 119.412
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability