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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-78.351363
Energy at 298.15K-78.354528
HF Energy-78.046791
Nuclear repulsion energy33.313379
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/6-311G*
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 3199 3029 0.00 186.22 0.16 0.27
2 Ag 1693 1603 0.00 4.78 0.07 0.12
3 Ag 1392 1319 0.00 23.90 0.38 0.55
4 Au 1074 1018 0.00 0.00 0.00 0.00
5 B1u 3181 3013 12.35 0.00 0.16 0.27
6 B1u 1496 1417 9.89 0.00 0.00 0.00
7 B2g 915 866 0.00 0.56 0.75 0.86
8 B2u 3297 3122 23.58 0.00 0.00 0.00
9 B2u 844 800 1.20 0.00 0.00 0.00
10 B3g 3271 3098 0.00 114.87 0.75 0.86
11 B3g 1255 1189 0.00 0.69 0.75 0.86
12 B3u 969 918 114.73 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11293.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 10695.7 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/6-311G*
ABC
4.89574 0.99948 0.83003

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

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 1.236
H4 0.000 -0.924 1.236
H5 0.000 -0.924 -1.236
H6 0.000 0.924 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33621.08451.08452.11612.1161
C21.33622.11612.11611.08451.0845
H31.08452.11611.84843.08592.4711
H41.08452.11611.84842.47113.0859
H52.11611.08453.08592.47111.8484
H62.11611.08452.47113.08591.8484

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.550 C1 C2 H6 121.550
C2 C1 H3 121.550 C2 C1 H4 121.550
H3 C1 H4 116.899 H5 C2 H6 116.899
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability