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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-78.289155
Energy at 298.15K-78.292348
HF Energy-78.031322
Nuclear repulsion energy33.403937
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3248 3000 0.00      
2 Ag 1767 1632 0.00      
3 Ag 1433 1324 0.00      
4 Au 1088 1005 0.00      
5 B1u 3226 2980 14.85      
6 B1u 1535 1418 5.67      
7 B2g 980 905 0.00      
8 B2u 3328 3074 29.73      
9 B2u 860 795 0.56      
10 B3g 3305 3053 0.00      
11 B3g 1282 1184 0.00      
12 B3u 1010 933 93.24      

Unscaled Zero Point Vibrational Energy (zpe) 11531.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 10651.5 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 CID/6-31G*
ABC
4.93077 1.00537 0.83509

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.665
C2 0.000 0.000 -0.665
H3 0.000 0.921 1.236
H4 0.000 -0.921 1.236
H5 0.000 -0.921 -1.236
H6 0.000 0.921 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32941.08401.08402.11252.1125
C21.32942.11252.11251.08401.0840
H31.08402.11251.84183.08352.4730
H41.08402.11251.84182.47303.0835
H52.11251.08403.08352.47301.8418
H62.11251.08402.47303.08351.8418

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.835 C1 C2 H6 121.835
C2 C1 H3 121.835 C2 C1 H4 121.835
H3 C1 H4 116.329 H5 C2 H6 116.329
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability