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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-177.130650
Energy at 298.15K 
HF Energy-176.824768
Nuclear repulsion energy65.717968
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=FULL/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' 3316 3150 5.07 34.43 0.68 0.81
2 A' 3275 3111 7.40 100.16 0.27 0.43
3 A' 3211 3051 0.05 62.87 0.14 0.24
4 A' 1698 1613 58.80 5.27 0.18 0.30
5 A' 1474 1400 3.28 5.62 0.49 0.66
6 A' 1363 1295 0.29 13.10 0.60 0.75
7 A' 1149 1092 48.99 3.06 0.48 0.65
8 A' 917 872 37.56 4.84 0.35 0.52
9 A' 469 445 5.39 2.05 0.66 0.79
10 A" 973 924 55.94 0.33 0.75 0.86
11 A" 901 856 44.28 0.57 0.75 0.86
12 A" 712 676 0.08 9.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9728.4 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9242.9 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=FULL/6-31G
ABC
2.07151 0.33455 0.28803

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 0.458 0.000
C2 1.219 -0.097 0.000
F3 -1.169 -0.339 0.000
H4 -0.243 1.515 0.000
H5 1.356 -1.174 0.000
H6 2.100 0.537 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.33921.41531.08462.12202.1018
C21.33922.40032.17621.08581.0859
F31.41532.40032.07282.65983.3851
H41.08462.17622.07283.12882.5395
H52.12201.08582.65983.12881.8659
H62.10181.08593.38512.53951.8659

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 121.754 C1 C2 H6 119.795
C2 C1 F3 121.222 C2 C1 H4 127.444
F3 C1 H4 111.334 H5 C2 H6 118.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability