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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-36.986225
Energy at 298.15K 
HF Energy-36.556274
Nuclear repulsion energy37.297527
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' 3326 3169 2.70 36.69 0.72 0.84
2 A' 3261 3107 9.11 103.00 0.26 0.41
3 A' 3210 3058 0.51 69.19 0.17 0.29
4 A' 1685 1605 97.24 11.62 0.03 0.06
5 A' 1425 1357 6.84 4.24 0.42 0.60
6 A' 1331 1268 2.37 13.93 0.53 0.69
7 A' 1169 1114 101.70 2.30 0.24 0.39
8 A' 936 891 38.26 4.50 0.36 0.53
9 A' 473 450 4.02 1.84 0.68 0.81
10 A" 941 897 59.02 0.55 0.75 0.86
11 A" 777 740 51.20 0.81 0.75 0.86
12 A" 707 674 0.33 5.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9619.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 9165.7 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 MP2/CEP-121G*
ABC
2.12010 0.34666 0.29795

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 0.445 0.000
C2 1.201 -0.146 0.000
F3 -1.155 -0.284 0.000
H4 -0.200 1.513 0.000
H5 1.297 -1.226 0.000
H6 2.090 0.474 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.33891.36601.08592.11532.0903
C21.33892.36012.17121.08401.0834
F31.36602.36012.03482.62633.3322
H41.08592.17122.03483.12082.5147
H52.11531.08402.62633.12081.8753
H62.09031.08343.33222.51471.8753

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 121.270 C1 C2 H6 118.915
C2 C1 F3 121.510 C2 C1 H4 126.821
F3 C1 H4 111.668 H5 C2 H6 119.816
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability