return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-177.322817
Energy at 298.15K 
HF Energy-176.880585
Nuclear repulsion energy67.204797
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 CCD/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' 3317 3139 3.68      
2 A' 3255 3081 9.84      
3 A' 3219 3047 0.80      
4 A' 1768 1674 74.28      
5 A' 1460 1382 5.25      
6 A' 1363 1290 0.58      
7 A' 1208 1143 83.94      
8 A' 966 914 31.46      
9 A' 487 461 4.55      
10 A" 971 919 33.62      
11 A" 879 832 45.87      
12 A" 734 695 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 9813.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 9288.2 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 CCD/6-31G*
ABC
2.15414 0.35130 0.30204

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.439 0.000
C2 1.191 -0.146 0.000
F3 -1.148 -0.278 0.000
H4 -0.188 1.509 0.000
H5 1.291 -1.226 0.000
H6 2.089 0.462 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32661.35421.08642.10722.0886
C21.32662.34252.15421.08511.0843
F31.35422.34252.02912.61663.3204
H41.08642.15422.02913.10982.5062
H52.10721.08512.61663.10981.8673
H62.08861.08433.32042.50621.8673

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 121.470 C1 C2 H6 119.732
C2 C1 F3 121.811 C2 C1 H4 126.161
F3 C1 H4 112.028 H5 C2 H6 118.798
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability