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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)/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(T)/cc-pVTZ
 hartrees
Energy at 0K-78.438803
Energy at 298.15K-78.441965
HF Energy-78.063537
Nuclear repulsion energy33.322883
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(T)/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 3159 3079        
2 Ag 1672 1629        
3 Ag 1368 1334        
4 Au 1047 1021        
5 B1u 3141 3062        
6 B1u 1478 1441        
7 B2g 942 918        
8 B2u 3248 3166        
9 B2u 821 800        
10 B3g 3221 3140        
11 B3g 1241 1210        
12 B3u 966 942        

Unscaled Zero Point Vibrational Energy (zpe) 11151.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 10870.7 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 CCSD(T)/cc-pVTZ
ABC
4.89928 0.99964 0.83024

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.924 1.234
H4 0.000 -0.924 1.234
H5 0.000 -0.924 -1.234
H6 0.000 0.924 -1.234

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33711.08311.08312.11482.1148
C21.33712.11482.11481.08311.0831
H31.08312.11481.84773.08272.4676
H41.08312.11481.84772.46763.0827
H52.11481.08313.08272.46761.8477
H62.11481.08312.46763.08271.8477

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 117.084 H5 C2 H6 117.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability