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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-78.210195
Energy at 298.15K-78.213371
HF Energy-78.002309
Nuclear repulsion energy32.978661
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 CCD/6-31G
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 3143 3016 0.00      
2 Ag 1693 1625 0.00      
3 Ag 1405 1348 0.00      
4 Au 1040 998 0.00      
5 B1u 3120 2994 20.28      
6 B1u 1530 1468 4.10      
7 B2g 951 912 0.00      
8 B2u 3224 3093 46.56      
9 B2u 862 827 0.96      
10 B3g 3197 3067 0.00      
11 B3g 1271 1220 0.00      
12 B3u 980 941 97.28      

Unscaled Zero Point Vibrational Energy (zpe) 11208.5 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 10754.5 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 CCD/6-31G
ABC
4.87002 0.97396 0.81164

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.676
C2 0.000 0.000 -0.676
H3 0.000 0.927 1.255
H4 0.000 -0.927 1.255
H5 0.000 -0.927 -1.255
H6 0.000 0.927 -1.255

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35121.09311.09312.14192.1419
C21.35122.14192.14191.09311.0931
H31.09312.14191.85333.12072.5109
H41.09312.14191.85332.51093.1207
H52.14191.09313.12072.51091.8533
H62.14191.09312.51093.12071.8533

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.035 C1 C2 H6 122.035
C2 C1 H3 122.035 C2 C1 H4 122.035
H3 C1 H4 115.929 H5 C2 H6 115.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability