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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-78.455384
Energy at 298.15K-78.458575
HF Energy-78.064176
Nuclear repulsion energy33.542882
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/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 3202 3036 0.00      
2 Ag 1715 1626 0.00      
3 Ag 1398 1325 0.00      
4 Au 1068 1013 0.00      
5 B1u 3178 3013 13.29      
6 B1u 1503 1425 9.11      
7 B2g 983 932 0.00      
8 B2u 3268 3098 19.27      
9 B2u 839 795 0.05      
10 B3g 3235 3067 0.00      
11 B3g 1258 1193 0.00      
12 B3u 999 947 91.83      

Unscaled Zero Point Vibrational Energy (zpe) 11322.6 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 10735.0 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/cc-pVTZ
ABC
4.95270 1.01403 0.84170

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 0.919 1.226
H4 0.000 -0.919 1.226
H5 0.000 -0.919 -1.226
H6 0.000 0.919 -1.226

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32711.07721.07722.10092.1009
C21.32712.10092.10091.07721.0772
H31.07722.10091.83773.06382.4515
H41.07722.10091.83772.45153.0638
H52.10091.07723.06382.45151.8377
H62.10091.07722.45153.06381.8377

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.458 C1 C2 H6 121.458
C2 C1 H3 121.458 C2 C1 H4 121.458
H3 C1 H4 117.083 H5 C2 H6 117.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability