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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-78.313352
Energy at 298.15K-78.316515
HF Energy-78.030671
Nuclear repulsion energy33.222440
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 QCISD/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 3188 3036 0.00      
2 Ag 1717 1635 0.00      
3 Ag 1402 1335 0.00      
4 Au 1057 1007 0.00      
5 B1u 3169 3018 16.76      
6 B1u 1510 1438 4.97      
7 B2g 935 891 0.00      
8 B2u 3269 3113 32.56      
9 B2u 846 806 0.54      
10 B3g 3246 3091 0.00      
11 B3g 1259 1199 0.00      
12 B3u 977 931 87.24      

Unscaled Zero Point Vibrational Energy (zpe) 11287.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 10749.0 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 QCISD/6-31G*
ABC
4.88958 0.99307 0.82543

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.925 1.243
H4 0.000 -0.925 1.243
H5 0.000 -0.925 -1.243
H6 0.000 0.925 -1.243

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33831.08841.08842.12412.1241
C21.33832.12412.12411.08841.0884
H31.08842.12411.84963.09862.4860
H41.08842.12411.84962.48603.0986
H52.12411.08843.09862.48601.8496
H62.12411.08842.48603.09861.8496

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.820 C1 C2 H6 121.820
C2 C1 H3 121.820 C2 C1 H4 121.820
H3 C1 H4 116.359 H5 C2 H6 116.359
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability