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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-78.346023
Energy at 298.15K-78.349184
HF Energy-78.038817
Nuclear repulsion energy32.996358
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/cc-pVDZ
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 3179 3050 0.00      
2 Ag 1696 1627 0.00      
3 Ag 1372 1317 0.00      
4 Au 1045 1003 0.00      
5 B1u 3159 3030 14.01      
6 B1u 1471 1411 5.43      
7 B2g 935 897 0.00      
8 B2u 3273 3140 23.93      
9 B2u 827 794 0.18      
10 B3g 3247 3115 0.00      
11 B3g 1239 1188 0.00      
12 B3u 967 928 75.12      

Unscaled Zero Point Vibrational Energy (zpe) 11204.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10750.0 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/cc-pVDZ
ABC
4.78037 0.98289 0.81527

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

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 0.935 1.247
H4 0.000 -0.935 1.247
H5 0.000 -0.935 -1.247
H6 0.000 0.935 -1.247

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34681.09711.09712.13602.1360
C21.34682.13602.13601.09711.0971
H31.09712.13601.87063.11752.4939
H41.09712.13601.87062.49393.1175
H52.13601.09713.11752.49391.8706
H62.13601.09712.49393.11751.8706

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.519 C1 C2 H6 121.519
C2 C1 H3 121.519 C2 C1 H4 121.519
H3 C1 H4 116.963 H5 C2 H6 116.963
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability