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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CID/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CID/CEP-121G
 hartrees
Energy at 0K-13.432336
Energy at 298.15K-13.435480
HF Energy-13.242223
Nuclear repulsion energy19.230793
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 CID/CEP-121G
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 3116 2879 0.00      
2 Ag 1668 1542 0.00      
3 Ag 1380 1275 0.00      
4 Au 1030 952 0.00      
5 B1u 3084 2849 25.16      
6 B1u 1505 1390 6.57      
7 B2g 841 778 0.00      
8 B2u 3210 2966 60.21      
9 B2u 837 774 1.43      
10 B3g 3179 2938 0.00      
11 B3g 1252 1157 0.00      
12 B3u 963 889 124.72      

Unscaled Zero Point Vibrational Energy (zpe) 11032.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 10193.9 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 CID/CEP-121G
ABC
4.83869 0.96354 0.80353

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.681
C2 0.000 0.000 -0.681
H3 0.000 0.930 1.256
H4 0.000 -0.930 1.256
H5 0.000 -0.930 -1.256
H6 0.000 0.930 -1.256

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36231.09301.09302.14872.1487
C21.36232.14872.14871.09301.0930
H31.09302.14871.85933.12532.5121
H41.09302.14871.85932.51213.1253
H52.14871.09303.12532.51211.8593
H62.14871.09302.51213.12531.8593

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.733 C1 C2 H6 121.733
C2 C1 H3 121.733 C2 C1 H4 121.733
H3 C1 H4 116.535 H5 C2 H6 116.535
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability