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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-78.429996
Energy at 298.15K-78.433182
HF Energy-78.064146
Nuclear repulsion energy33.547176
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/cc-pVTZ
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 3218 3055 0.00 202.06 0.12 0.21
2 Ag 1695 1610 0.00 7.64 0.01 0.01
3 Ag 1393 1323 0.00 25.96 0.35 0.51
4 Au 1080 1025 0.00 0.00 0.00 0.00
5 B1u 3196 3034 9.34 0.00 0.10 0.19
6 B1u 1493 1417 9.37 0.00 0.00 0.00
7 B2g 970 921 0.00 1.49 0.75 0.86
8 B2u 3297 3130 13.50 0.00 0.63 0.78
9 B2u 834 791 0.13 0.00 0.58 0.73
10 B3g 3264 3099 0.00 104.59 0.75 0.86
11 B3g 1249 1186 0.00 0.44 0.75 0.86
12 B3u 994 944 92.69 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11342.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10768.1 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/cc-pVTZ
ABC
4.94261 1.01475 0.84190

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
H3 0.000 0.920 1.223
H4 0.000 -0.920 1.223
H5 0.000 -0.920 -1.223
H6 0.000 0.920 -1.223

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32801.07641.07642.09932.0993
C21.32802.09932.09931.07641.0764
H31.07642.09931.83963.06072.4462
H41.07642.09931.83962.44623.0607
H52.09931.07643.06072.44621.8396
H62.09931.07642.44623.06071.8396

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.292 C1 C2 H6 121.292
C2 C1 H3 121.292 C2 C1 H4 121.292
H3 C1 H4 117.417 H5 C2 H6 117.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability