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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/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=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-78.466477
Energy at 298.15K-78.469654
HF Energy-78.065069
Nuclear repulsion energy33.518301
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/daug-cc-pVTZ
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 3193 3193 0.00      
2 Ag 1711 1711 0.00      
3 Ag 1388 1388 0.00      
4 Au 1072 1072 0.00      
5 B1u 3163 3163 13.17      
6 B1u 1495 1495 9.11      
7 B2g 978 978 0.00      
8 B2u 3254 3254 17.19      
9 B2u 831 831 0.00      
10 B3g 3223 3223 0.00      
11 B3g 1257 1257 0.00      
12 B3u 982 982 91.38      

Unscaled Zero Point Vibrational Energy (zpe) 11273.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11273.4 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/daug-cc-pVTZ
ABC
4.94143 1.01298 0.84065

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
H3 0.000 0.920 1.227
H4 0.000 -0.920 1.227
H5 0.000 -0.920 -1.227
H6 0.000 0.920 -1.227

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32771.07841.07842.10242.1024
C21.32772.10242.10241.07841.0784
H31.07842.10241.83983.06642.4532
H41.07842.10241.83982.45323.0664
H52.10241.07843.06642.45321.8398
H62.10241.07842.45323.06641.8398

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.456 C1 C2 H6 121.456
C2 C1 H3 121.456 C2 C1 H4 121.456
H3 C1 H4 117.089 H5 C2 H6 117.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability