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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)/cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-78.461737
Energy at 298.15K-78.464899
HF Energy-78.069003
Nuclear repulsion energy33.374726
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-pVQZ
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 3157 3062        
2 Ag 1671 1620        
3 Ag 1367 1326        
4 Au 1049 1017        
5 B1u 3142 3047        
6 B1u 1475 1430        
7 B2g 948 919        
8 B2u 3249 3151        
9 B2u 821 796        
10 B3g 3223 3126        
11 B3g 1243 1205        
12 B3u 966 937        

Unscaled Zero Point Vibrational Energy (zpe) 11155.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 10817.2 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-pVQZ
ABC
4.90380 1.00361 0.83311

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
H3 0.000 0.923 1.232
H4 0.000 -0.923 1.232
H5 0.000 -0.923 -1.232
H6 0.000 0.923 -1.232

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33431.08231.08232.11142.1114
C21.33432.11142.11141.08231.0823
H31.08232.11141.84693.07882.4633
H41.08232.11141.84692.46333.0788
H52.11141.08233.07882.46331.8469
H62.11141.08232.46333.07881.8469

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.439 C1 C2 H6 121.439
C2 C1 H3 121.439 C2 C1 H4 121.439
H3 C1 H4 117.122 H5 C2 H6 117.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability