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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-77.196284
Energy at 298.15K-77.199416
HF Energy-77.070740
Nuclear repulsion energy32.998677
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/STO-3G
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 3481 3094 0.00 70.74 0.13 0.23
2 Ag 1810 1609 0.00 13.60 0.74 0.85
3 Ag 1485 1320 0.00 19.49 0.57 0.73
4 Au 1188 1056 0.00 0.00 0.00 0.00
5 B1u 3451 3068 7.68 0.00 0.00 0.00
6 B1u 1633 1451 0.00 0.00 0.00 0.00
7 B2g 1000 889 0.00 0.00 0.75 0.86
8 B2u 3625 3222 0.54 0.00 0.00 0.00
9 B2u 880 783 0.42 0.00 0.00 0.00
10 B3g 3612 3211 0.00 52.63 0.75 0.86
11 B3g 1356 1205 0.00 3.85 0.75 0.86
12 B3u 1039 924 25.30 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 12280.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 10916.1 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 MP2=FULL/STO-3G
ABC
4.79290 0.98276 0.81554

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
H3 0.000 0.934 1.250
H4 0.000 -0.934 1.250
H5 0.000 -0.934 -1.250
H6 0.000 0.934 -1.250

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34481.09841.09842.13762.1376
C21.34482.13762.13761.09841.0984
H31.09842.13761.86813.12132.5006
H41.09842.13761.86812.50063.1213
H52.13761.09843.12132.50061.8681
H62.13761.09842.50063.12131.8681

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.743 C1 C2 H6 121.743
C2 C1 H3 121.743 C2 C1 H4 121.743
H3 C1 H4 116.514 H5 C2 H6 116.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability