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 C2H4 (Ethylene)

using model chemistry: QCISD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD/STO-3G
 hartrees
Energy at 0K-77.235067
Energy at 298.15K-77.238155
HF Energy-77.068433
Nuclear repulsion energy32.756336
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 QCISD/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3380 3380 0.00      
2 Ag 1777 1777 0.00      
3 Ag 1442 1442 0.00      
4 Au 1109 1109 0.00      
5 B1u 3354 3354 4.24      
6 B1u 1599 1599 0.00      
7 B2g 952 952 0.00      
8 B2u 3513 3513 1.41      
9 B2u 865 865 0.18      
10 B3g 3500 3500 0.00      
11 B3g 1328 1328 0.00      
12 B3u 991 991 19.14      

Unscaled Zero Point Vibrational Energy (zpe) 11904.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11904.8 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 QCISD/STO-3G
ABC
4.74128 0.96705 0.80322

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
H3 0.000 0.939 1.262
H4 0.000 -0.939 1.262
H5 0.000 -0.939 -1.262
H6 0.000 0.939 -1.262

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35481.10611.10612.15472.1547
C21.35482.15472.15471.10611.1061
H31.10612.15471.87833.14592.5237
H41.10612.15471.87832.52373.1459
H52.15471.10613.14592.52371.8783
H62.15471.10612.52373.14591.8783

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.895 C1 C2 H6 121.895
C2 C1 H3 121.895 C2 C1 H4 121.895
H3 C1 H4 116.211 H5 C2 H6 116.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability