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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-78.370950
Energy at 298.15K-78.374111
HF Energy-78.042257
Nuclear repulsion energy32.905260
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 QCISD(T)/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3144 3144        
2 Ag 1651 1651        
3 Ag 1353 1353        
4 Au 1027 1027        
5 B1u 3128 3128        
6 B1u 1462 1462        
7 B2g 972 972        
8 B2u 3243 3243        
9 B2u 813 813        
10 B3g 3215 3215        
11 B3g 1218 1218        
12 B3u 963 963        

Unscaled Zero Point Vibrational Energy (zpe) 11094.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11094.7 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 QCISD(T)/daug-cc-pVDZ
ABC
4.78495 0.97371 0.80907

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.678
C2 0.000 0.000 -0.678
H3 0.000 0.935 1.250
H4 0.000 -0.935 1.250
H5 0.000 -0.935 -1.250
H6 0.000 0.935 -1.250

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35511.09601.09602.14202.1420
C21.35512.14202.14201.09601.0960
H31.09602.14201.86973.12132.4993
H41.09602.14201.86972.49933.1213
H52.14201.09603.12132.49931.8697
H62.14201.09602.49933.12131.8697

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.468 C1 C2 H6 121.468
C2 C1 H3 121.468 C2 C1 H4 121.468
H3 C1 H4 117.065 H5 C2 H6 117.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability