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/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-78.423006
Energy at 298.15K-78.426180
HF Energy-78.040105
Nuclear repulsion energy33.063654
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/cc-pCVDZ
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 3184 3184 0.00      
2 Ag 1702 1702 0.00      
3 Ag 1377 1377 0.00      
4 Au 1049 1049 0.00      
5 B1u 3164 3164 13.96      
6 B1u 1475 1475 5.78      
7 B2g 942 942 0.00      
8 B2u 3279 3279 23.00      
9 B2u 831 831 0.21      
10 B3g 3253 3253 0.00      
11 B3g 1242 1242 0.00      
12 B3u 971 971 76.92      

Unscaled Zero Point Vibrational Energy (zpe) 11233.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11233.6 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/cc-pCVDZ
ABC
4.79709 0.98728 0.81877

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
H3 0.000 0.934 1.245
H4 0.000 -0.934 1.245
H5 0.000 -0.934 -1.245
H6 0.000 0.934 -1.245

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34351.09541.09542.13172.1317
C21.34352.13172.13171.09541.0954
H31.09542.13171.86733.11182.4893
H41.09542.13171.86732.48933.1118
H52.13171.09543.11182.48931.8673
H62.13171.09542.48933.11181.8673

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.533 C1 C2 H6 121.533
C2 C1 H3 121.533 C2 C1 H4 121.533
H3 C1 H4 116.934 H5 C2 H6 116.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability