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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/6-31G

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/6-31G
 hartrees
Energy at 0K-78.196038
Energy at 298.15K-78.199236
HF Energy-78.003094
Nuclear repulsion energy33.113855
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/6-31G
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 3189 2991 0.00      
2 Ag 1724 1617 0.00      
3 Ag 1428 1339 0.00      
4 Au 1066 1000 0.00      
5 B1u 3162 2965 19.91      
6 B1u 1549 1453 4.99      
7 B2g 981 920 0.00      
8 B2u 3267 3064 45.46      
9 B2u 874 820 1.06      
10 B3g 3240 3038 0.00      
11 B3g 1291 1211 0.00      
12 B3u 1006 944 104.27      

Unscaled Zero Point Vibrational Energy (zpe) 11388.5 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 10680.2 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/6-31G
ABC
4.90469 0.98245 0.81850

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
H3 0.000 0.923 1.250
H4 0.000 -0.923 1.250
H5 0.000 -0.923 -1.250
H6 0.000 0.923 -1.250

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34531.08901.08902.13292.1329
C21.34532.13292.13291.08901.0890
H31.08902.13291.84673.10822.5001
H41.08902.13291.84672.50013.1082
H52.13291.08903.10822.50011.8467
H62.13291.08902.50013.10821.8467

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.017 C1 C2 H6 122.017
C2 C1 H3 122.017 C2 C1 H4 122.017
H3 C1 H4 115.965 H5 C2 H6 115.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability