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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-78.396318
Energy at 298.15K-78.399530
HF Energy-78.064714
Nuclear repulsion energy33.594169
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/cc-pCVTZ
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 3230 3230 0.00      
2 Ag 1745 1745 0.00      
3 Ag 1417 1417 0.00      
4 Au 1092 1092 0.00      
5 B1u 3211 3211 12.70      
6 B1u 1520 1520 9.65      
7 B2g 1013 1013 0.00      
8 B2u 3318 3318 19.69      
9 B2u 849 849 0.05      
10 B3g 3292 3292 0.00      
11 B3g 1279 1279 0.00      
12 B3u 1017 1017 95.85      

Unscaled Zero Point Vibrational Energy (zpe) 11491.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11491.3 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/cc-pCVTZ
ABC
4.96023 1.01840 0.84493

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.661
C2 0.000 0.000 -0.661
H3 0.000 0.918 1.225
H4 0.000 -0.918 1.225
H5 0.000 -0.918 -1.225
H6 0.000 0.918 -1.225

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32301.07741.07742.09822.0982
C21.32302.09822.09821.07741.0774
H31.07742.09821.83633.06212.4503
H41.07742.09821.83632.45033.0621
H52.09821.07743.06212.45031.8363
H62.09821.07742.45033.06211.8363

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.546 C1 C2 H6 121.546
C2 C1 H3 121.546 C2 C1 H4 121.546
H3 C1 H4 116.908 H5 C2 H6 116.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability