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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/6-31+G**

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(T)/6-31+G**
 hartrees
Energy at 0K-78.361533
Energy at 298.15K-78.364682
HF Energy-78.042158
Nuclear repulsion energy33.200570
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(T)/6-31+G**
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 3209 3013        
2 Ag 1692 1589        
3 Ag 1384 1300        
4 Au 1039 975        
5 B1u 3192 2997        
6 B1u 1506 1415        
7 B2g 890 836        
8 B2u 3303 3101        
9 B2u 839 787        
10 B3g 3278 3078        
11 B3g 1255 1178        
12 B3u 960 902        

Unscaled Zero Point Vibrational Energy (zpe) 11272.7 cm-1
Scaled (by 0.939) Zero Point Vibrational Energy (zpe) 10585.1 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(T)/6-31+G**
ABC
4.90576 0.98825 0.82255

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

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 1.240
H4 0.000 -0.923 1.240
H5 0.000 -0.923 -1.240
H6 0.000 0.923 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34521.08381.08382.12402.1240
C21.34522.12402.12401.08381.0838
H31.08382.12401.84653.09232.4804
H41.08382.12401.84652.48043.0923
H52.12401.08383.09232.48041.8465
H62.12401.08382.48043.09231.8465

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.583 C1 C2 H6 121.583
C2 C1 H3 121.583 C2 C1 H4 121.583
H3 C1 H4 116.835 H5 C2 H6 116.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability