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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-13.410146
Energy at 298.15K-13.413249
HF Energy-13.233620
Nuclear repulsion energy18.998340
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 3167 2919 0.00      
2 Ag 1684 1552 0.00      
3 Ag 1372 1265 0.00      
4 Au 1011 932 0.00      
5 B1u 3133 2888 40.16      
6 B1u 1493 1376 7.65      
7 B2g 809 746 0.00      
8 B2u 3257 3003 103.81      
9 B2u 818 754 1.38      
10 B3g 3213 2962 0.00      
11 B3g 1219 1124 0.00      
12 B3u 942 869 146.16      

Unscaled Zero Point Vibrational Energy (zpe) 11058.7 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 10193.9 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
4.74350 0.93446 0.78067

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 0.694
C2 0.000 0.000 -0.694
H3 0.000 0.939 1.269
H4 0.000 -0.939 1.269
H5 0.000 -0.939 -1.269
H6 0.000 0.939 -1.269

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.38721.10131.10132.17592.1759
C21.38722.17592.17591.10131.1013
H31.10132.17591.87783.15762.5385
H41.10132.17591.87782.53853.1576
H52.17591.10133.15762.53851.8778
H62.17591.10132.53853.15761.8778

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.514 C1 C2 H6 121.514
C2 C1 H3 121.514 C2 C1 H4 121.514
H3 C1 H4 116.972 H5 C2 H6 116.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability