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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/CEP-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 CCSD=FULL/CEP-31G
 hartrees
Energy at 0K-13.424434
Energy at 298.15K-13.427496
HF Energy-13.232185
Nuclear repulsion energy18.891931
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 CCSD=FULL/CEP-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 3106 3106 0.00      
2 Ag 1641 1641 0.00      
3 Ag 1340 1340 0.00      
4 Au 979 979 0.00      
5 B1u 3079 3079 42.25      
6 B1u 1469 1469 6.84      
7 B2g 762 762 0.00      
8 B2u 3201 3201 104.45      
9 B2u 801 801 1.28      
10 B3g 3157 3157 0.00      
11 B3g 1196 1196 0.00      
12 B3u 909 909 138.09      

Unscaled Zero Point Vibrational Energy (zpe) 10819.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10819.7 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 CCSD=FULL/CEP-31G
ABC
4.69659 0.92286 0.77130

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.698
C2 0.000 0.000 -0.698
H3 0.000 0.944 1.276
H4 0.000 -0.944 1.276
H5 0.000 -0.944 -1.276
H6 0.000 0.944 -1.276

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.39641.10671.10672.18852.1885
C21.39642.18852.18851.10671.1067
H31.10672.18851.88723.17462.5528
H41.10672.18851.88722.55283.1746
H52.18851.10673.17462.55281.8872
H62.18851.10672.55283.17461.8872

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.499 C1 C2 H6 121.499
C2 C1 H3 121.499 C2 C1 H4 121.499
H3 C1 H4 117.001 H5 C2 H6 117.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability