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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-78.360397
Energy at 298.15K-78.363542
HF Energy-78.038518
Nuclear repulsion energy32.940727
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)=FULL/cc-pVDZ
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 3169 3052        
2 Ag 1673 1612        
3 Ag 1359 1309        
4 Au 1032 994        
5 B1u 3150 3034        
6 B1u 1461 1408        
7 B2g 912 878        
8 B2u 3266 3145        
9 B2u 819 788        
10 B3g 3239 3120        
11 B3g 1228 1183        
12 B3u 951 916        

Unscaled Zero Point Vibrational Energy (zpe) 11129.5 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 10719.9 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)=FULL/cc-pVDZ
ABC
4.77539 0.97814 0.81185

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
H3 0.000 0.936 1.249
H4 0.000 -0.936 1.249
H5 0.000 -0.936 -1.249
H6 0.000 0.936 -1.249

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35081.09751.09752.13972.1397
C21.35082.13972.13971.09751.0975
H31.09752.13971.87163.12102.4976
H41.09752.13971.87162.49763.1210
H52.13971.09753.12102.49761.8716
H62.13971.09752.49763.12101.8716

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.498 C1 C2 H6 121.498
C2 C1 H3 121.498 C2 C1 H4 121.498
H3 C1 H4 117.005 H5 C2 H6 117.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability