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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/CEP-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 CISD/CEP-31G*
 hartrees
Energy at 0K-13.511289
Energy at 298.15K-13.514399
HF Energy-13.264163
Nuclear repulsion energy19.174777
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 CISD/CEP-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 3220 2968 0.00      
2 Ag 1734 1599 0.00      
3 Ag 1384 1276 0.00      
4 Au 1037 955 0.00      
5 B1u 3194 2944 28.98      
6 B1u 1487 1370 6.77      
7 B2g 832 767 0.00      
8 B2u 3310 3051 61.68      
9 B2u 809 745 0.73      
10 B3g 3266 3011 0.00      
11 B3g 1212 1117 0.00      
12 B3u 953 879 137.46      

Unscaled Zero Point Vibrational Energy (zpe) 11218.7 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 10341.4 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 CISD/CEP-31G*
ABC
4.77725 0.95861 0.79840

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.685
C2 0.000 0.000 -0.685
H3 0.000 0.936 1.254
H4 0.000 -0.936 1.254
H5 0.000 -0.936 -1.254
H6 0.000 0.936 -1.254

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36921.09511.09512.15242.1524
C21.36922.15242.15241.09511.0951
H31.09512.15241.87123.12882.5076
H41.09512.15241.87122.50763.1288
H52.15241.09513.12882.50761.8712
H62.15241.09512.50763.12881.8712

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.315 C1 C2 H6 121.315
C2 C1 H3 121.315 C2 C1 H4 121.315
H3 C1 H4 117.369 H5 C2 H6 117.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability