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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-78.327231
Energy at 298.15K-78.330412
HF Energy-78.038417
Nuclear repulsion energy33.411744
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 MP2=FULL/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 3259 3045 0.00 171.38 0.12 0.22
2 Ag 1730 1616 0.00 4.25 0.29 0.45
3 Ag 1414 1322 0.00 25.14 0.41 0.58
4 Au 1091 1020 0.00 0.00 0.00 0.00
5 B1u 3241 3028 11.26 0.00 0.00 0.00
6 B1u 1525 1425 4.03 0.00 0.00 0.00
7 B2g 942 880 0.00 0.15 0.75 0.86
8 B2u 3359 3139 24.12 0.00 0.00 0.00
9 B2u 848 792 0.42 0.00 0.00 0.00
10 B3g 3336 3117 0.00 102.04 0.75 0.86
11 B3g 1267 1184 0.00 1.65 0.75 0.86
12 B3u 994 929 82.24 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11503.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 10748.4 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 MP2=FULL/6-31G**
ABC
4.94166 1.00361 0.83420

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
H3 0.000 0.920 1.232
H4 0.000 -0.920 1.232
H5 0.000 -0.920 -1.232
H6 0.000 0.920 -1.232

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33391.07971.07972.11022.1102
C21.33392.11022.11021.07971.0797
H31.07972.11021.83983.07542.4644
H41.07972.11021.83982.46443.0754
H52.11021.07973.07542.46441.8398
H62.11021.07972.46443.07541.8398

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.569 C1 C2 H6 121.569
C2 C1 H3 121.569 C2 C1 H4 121.569
H3 C1 H4 116.862 H5 C2 H6 116.862
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability