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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/SDD

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/SDD
 hartrees
Energy at 0K-78.196423
Energy at 298.15K-78.199563
HF Energy-78.010202
Nuclear repulsion energy32.871823
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/SDD
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 3171 2923 0.00      
2 Ag 1682 1551 0.00      
3 Ag 1392 1284 0.00      
4 Au 1038 957 0.00      
5 B1u 3138 2893 26.04      
6 B1u 1518 1399 10.89      
7 B2g 863 795 0.00      
8 B2u 3269 3013 64.65      
9 B2u 835 770 2.46      
10 B3g 3234 2981 0.00      
11 B3g 1270 1171 0.00      
12 B3u 971 895 131.56      

Unscaled Zero Point Vibrational Energy (zpe) 11190.8 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 10315.7 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 CISD/SDD
ABC
4.84414 0.96570 0.80519

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.680
C2 0.000 0.000 -0.680
H3 0.000 0.929 1.255
H4 0.000 -0.929 1.255
H5 0.000 -0.929 -1.255
H6 0.000 0.929 -1.255

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36041.09271.09272.14702.1470
C21.36042.14702.14701.09271.0927
H31.09272.14701.85823.12352.5107
H41.09272.14701.85822.51073.1235
H52.14701.09273.12352.51071.8582
H62.14701.09272.51073.12351.8582

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.759 C1 C2 H6 121.759
C2 C1 H3 121.759 C2 C1 H4 121.759
H3 C1 H4 116.483 H5 C2 H6 116.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability