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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-177.339590
Energy at 298.15K 
HF Energy-176.886582
Nuclear repulsion energy67.333268
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' 3393 3171 1.84 37.77 0.73 0.84
2 A' 3310 3093 10.26 106.30 0.22 0.36
3 A' 3279 3064 1.16 43.95 0.15 0.27
4 A' 1755 1640 83.00 6.82 0.08 0.14
5 A' 1467 1370 5.89 3.00 0.55 0.71
6 A' 1369 1279 1.48 15.26 0.57 0.73
7 A' 1202 1123 82.09 2.15 0.19 0.32
8 A' 962 898 29.94 4.01 0.40 0.57
9 A' 484 452 4.32 1.34 0.64 0.78
10 A" 989 924 30.51 0.30 0.75 0.86
11 A" 863 806 45.77 0.44 0.75 0.86
12 A" 743 694 0.03 8.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9906.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9257.1 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
2.17680 0.35144 0.30259

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 0.437 0.000
C2 1.192 -0.146 0.000
F3 -1.148 -0.277 0.000
H4 -0.180 1.501 0.000
H5 1.288 -1.219 0.000
H6 2.078 0.465 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32641.35221.07962.09742.0777
C21.32642.34372.14341.07711.0762
F31.35222.34372.02502.61193.3102
H41.07962.14342.02503.09072.4838
H52.09741.07712.61193.09071.8598
H62.07771.07623.31022.48381.8598

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 121.187 C1 C2 H6 119.345
C2 C1 F3 122.078 C2 C1 H4 125.645
F3 C1 H4 112.277 H5 C2 H6 119.468
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability