return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-77.236505
Energy at 298.15K-77.239588
HF Energy-77.068364
Nuclear repulsion energy32.751200
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/STO-3G
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 3376 3376        
2 Ag 1775 1775        
3 Ag 1440 1440        
4 Au 1108 1108        
5 B1u 3350 3350        
6 B1u 1597 1597        
7 B2g 943 943        
8 B2u 3509 3509        
9 B2u 862 862        
10 B3g 3496 3496        
11 B3g 1326 1326        
12 B3u 986 986        

Unscaled Zero Point Vibrational Energy (zpe) 11883.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11883.3 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/STO-3G
ABC
4.73996 0.96666 0.80292

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
H3 0.000 0.939 1.262
H4 0.000 -0.939 1.262
H5 0.000 -0.939 -1.262
H6 0.000 0.939 -1.262

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35501.10641.10642.15522.1552
C21.35502.15522.15521.10641.1064
H31.10642.15521.87853.14672.5245
H41.10642.15521.87852.52453.1467
H52.15521.10643.14672.52451.8785
H62.15521.10642.52453.14671.8785

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.905 C1 C2 H6 121.905
C2 C1 H3 121.905 C2 C1 H4 121.905
H3 C1 H4 116.191 H5 C2 H6 116.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability