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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/CEP-121G

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-121G
 hartrees
Energy at 0K-13.433671
Energy at 298.15K-13.436814
HF Energy-13.242139
Nuclear repulsion energy19.221360
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-121G
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 3113 2869 0.00      
2 Ag 1663 1533 0.00      
3 Ag 1376 1269 0.00      
4 Au 1028 947 0.00      
5 B1u 3081 2840 24.53      
6 B1u 1504 1386 6.63      
7 B2g 840 774 0.00      
8 B2u 3207 2956 60.44      
9 B2u 837 771 1.43      
10 B3g 3177 2928 0.00      
11 B3g 1251 1153 0.00      
12 B3u 961 886 123.92      

Unscaled Zero Point Vibrational Energy (zpe) 11018.5 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 10156.8 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-121G
ABC
4.83736 0.96192 0.80237

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.682
C2 0.000 0.000 -0.682
H3 0.000 0.930 1.257
H4 0.000 -0.930 1.257
H5 0.000 -0.930 -1.257
H6 0.000 0.930 -1.257

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36381.09311.09312.14992.1499
C21.36382.14992.14991.09311.0931
H31.09312.14991.85953.12642.5133
H41.09312.14991.85952.51333.1264
H52.14991.09313.12642.51331.8595
H62.14991.09312.51333.12641.8595

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.723 C1 C2 H6 121.723
C2 C1 H3 121.723 C2 C1 H4 121.723
H3 C1 H4 116.554 H5 C2 H6 116.554
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability