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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/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 CCSD=FULL/CEP-121G
 hartrees
Energy at 0K-13.449776
Energy at 298.15K-13.452882
HF Energy-13.241037
Nuclear repulsion energy19.116526
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-121G
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 3051 3051 0.00      
2 Ag 1622 1622 0.00      
3 Ag 1344 1344 0.00      
4 Au 997 997 0.00      
5 B1u 3024 3024 25.89      
6 B1u 1478 1478 5.83      
7 B2g 796 796 0.00      
8 B2u 3148 3148 60.30      
9 B2u 822 822 1.33      
10 B3g 3118 3118 0.00      
11 B3g 1227 1227 0.00      
12 B3u 930 930 115.50      

Unscaled Zero Point Vibrational Energy (zpe) 10778.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10778.3 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=FULL/CEP-121G
ABC
4.79183 0.95019 0.79295

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.686
C2 0.000 0.000 -0.686
H3 0.000 0.934 1.264
H4 0.000 -0.934 1.264
H5 0.000 -0.934 -1.264
H6 0.000 0.934 -1.264

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37261.09811.09812.16212.1621
C21.37262.16212.16211.09811.0981
H31.09812.16211.86833.14282.5271
H41.09812.16211.86832.52713.1428
H52.16211.09813.14282.52711.8683
H62.16211.09812.52713.14281.8683

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.713 C1 C2 H6 121.713
C2 C1 H3 121.713 C2 C1 H4 121.713
H3 C1 H4 116.574 H5 C2 H6 116.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability