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: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-176.207319
Energy at 298.15K 
HF Energy-175.919588
Nuclear repulsion energy66.732824
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 CID/3-21G*
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' 3330 3098 4.25      
2 A' 3279 3051 9.77      
3 A' 3239 3014 0.82      
4 A' 1780 1656 59.96      
5 A' 1527 1421 3.08      
6 A' 1416 1318 0.27      
7 A' 1220 1135 51.15      
8 A' 986 917 26.78      
9 A' 491 457 4.72      
10 A" 1035 963 24.98      
11 A" 976 908 74.31      
12 A" 754 702 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 10016.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 9320.2 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 CID/3-21G*
ABC
2.18081 0.34284 0.29626

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.437 0.000
C2 1.202 -0.112 0.000
F3 -1.160 -0.309 0.000
H4 -0.189 1.501 0.000
H5 1.335 -1.185 0.000
H6 2.084 0.512 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32191.37931.08052.10102.0853
C21.32192.37092.13041.08101.0804
F31.37932.37092.05372.64513.3466
H41.08052.13042.05373.08842.4787
H52.10101.08102.64513.08841.8551
H62.08531.08043.34662.47871.8551

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 121.620 C1 C2 H6 120.131
C2 C1 F3 122.722 C2 C1 H4 124.634
F3 C1 H4 112.645 H5 C2 H6 118.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability