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/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-13.424538
Energy at 298.15K-13.427599
HF Energy-13.232152
Nuclear repulsion energy18.889780
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/CEP-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 Ag 3106 2962 0.00      
2 Ag 1639 1563 0.00      
3 Ag 1339 1277 0.00      
4 Au 979 933 0.00      
5 B1u 3078 2935 40.02      
6 B1u 1468 1400 6.83      
7 B2g 761 726 0.00      
8 B2u 3200 3052 105.61      
9 B2u 801 764 1.27      
10 B3g 3156 3010 0.00      
11 B3g 1196 1140 0.00      
12 B3u 909 867 137.95      

Unscaled Zero Point Vibrational Energy (zpe) 10815.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10314.8 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/CEP-31G
ABC
4.69645 0.92248 0.77103

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/CEP-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.698
C2 0.000 0.000 -0.698
H3 0.000 0.944 1.277
H4 0.000 -0.944 1.277
H5 0.000 -0.944 -1.277
H6 0.000 0.944 -1.277

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.39671.10671.10672.18882.1888
C21.39672.18882.18881.10671.1067
H31.10672.18881.88723.17492.5531
H41.10672.18881.88722.55313.1749
H52.18881.10673.17492.55311.8872
H62.18881.10672.55313.17491.8872

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.498 C1 C2 H6 121.498
C2 C1 H3 121.498 C2 C1 H4 121.498
H3 C1 H4 117.005 H5 C2 H6 117.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability