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: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-78.413694
Energy at 298.15K-78.416829
HF Energy-78.061670
Nuclear repulsion energy33.412154
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 CCSD=FULL/TZVP
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 3190 3023 0.00      
2 Ag 1706 1616 0.00      
3 Ag 1396 1323 0.00      
4 Au 1049 994 0.00      
5 B1u 3172 3006 16.29      
6 B1u 1504 1425 6.62      
7 B2g 812 769 0.00      
8 B2u 3279 3107 27.05      
9 B2u 840 796 0.19      
10 B3g 3252 3082 0.00      
11 B3g 1253 1188 0.00      
12 B3u 960 910 98.33      

Unscaled Zero Point Vibrational Energy (zpe) 11206.8 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 10618.4 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 CCSD=FULL/TZVP
ABC
4.92520 1.00575 0.83520

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.921 1.233
H4 0.000 -0.921 1.233
H5 0.000 -0.921 -1.233
H6 0.000 0.921 -1.233

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33111.08221.08222.11042.1104
C21.33112.11042.11041.08221.0822
H31.08222.11041.84293.07872.4662
H41.08222.11041.84292.46623.0787
H52.11041.08223.07872.46621.8429
H62.11041.08222.46623.07871.8429

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.629 C1 C2 H6 121.629
C2 C1 H3 121.629 C2 C1 H4 121.629
H3 C1 H4 116.741 H5 C2 H6 116.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability