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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD/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/TZVP
 hartrees
Energy at 0K-78.378318
Energy at 298.15K-78.381448
HF Energy-78.061630
Nuclear repulsion energy33.399068
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/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 3194 3048 0.00      
2 Ag 1705 1627 0.00      
3 Ag 1395 1332 0.00      
4 Au 1046 999 0.00      
5 B1u 3176 3032 16.48      
6 B1u 1502 1434 6.45      
7 B2g 803 767 0.00      
8 B2u 3283 3133 27.51      
9 B2u 837 799 0.17      
10 B3g 3256 3107 0.00      
11 B3g 1252 1195 0.00      
12 B3u 956 913 98.13      

Unscaled Zero Point Vibrational Energy (zpe) 11202.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 10691.9 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/TZVP
ABC
4.92177 1.00488 0.83450

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
H3 0.000 0.933 1.216
H4 0.000 -0.933 1.216
H5 0.000 -0.933 -1.216
H6 0.000 0.933 -1.216

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34031.08131.08132.10482.1048
C21.34032.10482.10481.08131.0813
H31.08132.10481.86623.06632.4329
H41.08132.10481.86622.43293.0663
H52.10481.08133.06632.43291.8662
H62.10481.08132.43293.06631.8662

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.348 C1 C2 H6 120.348
C2 C1 H3 120.348 C2 C1 H4 120.348
H3 C1 H4 119.304 H5 C2 H6 119.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability