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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-78.214224
Energy at 298.15K-78.217397
HF Energy-78.002170
Nuclear repulsion energy32.955150
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/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 3136 0.00      
2 Ag 1684 1684 0.00      
3 Ag 1400 1400 0.00      
4 Au 1037 1037 0.00      
5 B1u 3113 3113 20.92      
6 B1u 1527 1527 4.39      
7 B2g 945 945 0.00      
8 B2u 3217 3217 45.72      
9 B2u 861 861 0.99      
10 B3g 3190 3190 0.00      
11 B3g 1270 1270 0.00      
12 B3u 978 978 95.95      

Unscaled Zero Point Vibrational Energy (zpe) 11178.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11178.7 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=FULL/6-31G
ABC
4.86709 0.97205 0.81023

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 1.256
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
C11.35291.09321.09322.14332.1433
C21.35292.14332.14331.09321.0932
H31.09322.14331.85383.12212.5121
H41.09322.14331.85382.51213.1221
H52.14331.09323.12212.51211.8538
H62.14331.09322.51213.12211.8538

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.017 C1 C2 H6 122.017
C2 C1 H3 122.017 C2 C1 H4 122.017
H3 C1 H4 115.966 H5 C2 H6 115.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability