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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD/daug-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 CCSD/daug-cc-pVTZ
 hartrees
Energy at 0K-78.428787
Energy at 298.15K-78.431957
HF Energy-78.064785
Nuclear repulsion energy33.406570
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/daug-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 3174 3174 0.00      
2 Ag 1698 1698 0.00      
3 Ag 1384 1384 0.00      
4 Au 1060 1060 0.00      
5 B1u 3154 3154 13.44      
6 B1u 1488 1488 8.61      
7 B2g 962 962 0.00      
8 B2u 3261 3261 18.02      
9 B2u 829 829 0.00      
10 B3g 3234 3234 0.00      
11 B3g 1255 1255 0.00      
12 B3u 980 980 90.84      

Unscaled Zero Point Vibrational Energy (zpe) 11238.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11238.3 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/daug-cc-pVTZ
ABC
4.91261 1.00600 0.83501

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.923 1.231
H4 0.000 -0.923 1.231
H5 0.000 -0.923 -1.231
H6 0.000 0.923 -1.231

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33201.08211.08212.10982.1098
C21.33202.10982.10981.08211.0821
H31.08212.10981.84523.07732.4627
H41.08212.10981.84522.46273.0773
H52.10981.08213.07732.46271.8452
H62.10981.08212.46273.07731.8452

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.500 C1 C2 H6 121.500
C2 C1 H3 121.500 C2 C1 H4 121.500
H3 C1 H4 117.000 H5 C2 H6 117.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability