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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD/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 CCSD/6-31G
 hartrees
Energy at 0K-78.211866
Energy at 298.15K-78.215039
HF Energy-78.002138
Nuclear repulsion energy32.950286
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/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 3136 2957 0.00      
2 Ag 1684 1588 0.00      
3 Ag 1399 1320 0.00      
4 Au 1037 978 0.00      
5 B1u 3113 2936 21.01      
6 B1u 1527 1440 4.36      
7 B2g 944 890 0.00      
8 B2u 3216 3033 45.86      
9 B2u 861 812 0.98      
10 B3g 3189 3007 0.00      
11 B3g 1269 1197 0.00      
12 B3u 978 922 95.90      

Unscaled Zero Point Vibrational Energy (zpe) 11175.6 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10539.7 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/6-31G
ABC
4.86581 0.97174 0.80998

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
H3 0.000 0.927 1.256
H4 0.000 -0.927 1.256
H5 0.000 -0.927 -1.256
H6 0.000 0.927 -1.256

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35321.09331.09332.14362.1436
C21.35322.14362.14361.09331.0933
H31.09332.14361.85413.12252.5124
H41.09332.14361.85412.51243.1225
H52.14361.09333.12252.51241.8541
H62.14361.09332.51243.12251.8541

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.015 C1 C2 H6 122.015
C2 C1 H3 122.015 C2 C1 H4 122.015
H3 C1 H4 115.969 H5 C2 H6 115.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability