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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP4/cc-pCVTZ
 hartrees
Energy at 0K-78.440547
Energy at 298.15K-78.443715
HF Energy-78.063992
Nuclear repulsion energy33.333919
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 MP4/cc-pCVTZ
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 3161 3161        
2 Ag 1667 1667        
3 Ag 1369 1369        
4 Au 1056 1056        
5 B1u 3144 3144        
6 B1u 1477 1477        
7 B2g 943 943        
8 B2u 3254 3254        
9 B2u 820 820        
10 B3g 3228 3228        
11 B3g 1241 1241        
12 B3u 969 969        

Unscaled Zero Point Vibrational Energy (zpe) 11163.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11163.9 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 MP4/cc-pCVTZ
ABC
4.89858 1.00067 0.83093

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
H3 0.000 0.924 1.233
H4 0.000 -0.924 1.233
H5 0.000 -0.924 -1.233
H6 0.000 0.924 -1.233

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33641.08301.08302.11402.1140
C21.33642.11402.11401.08301.0830
H31.08302.11401.84793.08182.4663
H41.08302.11401.84792.46633.0818
H52.11401.08303.08182.46631.8479
H62.11401.08302.46633.08181.8479

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.444 C1 C2 H6 121.444
C2 C1 H3 121.444 C2 C1 H4 121.444
H3 C1 H4 117.111 H5 C2 H6 117.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability