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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CCD/CEP-121G
 hartrees
Energy at 0K-13.448027
Energy at 298.15K-13.451137
HF Energy-13.241216
Nuclear repulsion energy19.131619
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 CCD/CEP-121G
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 3056 2882 0.00      
2 Ag 1631 1539 0.00      
3 Ag 1350 1273 0.00      
4 Au 1002 945 0.00      
5 B1u 3028 2856 26.26      
6 B1u 1480 1396 5.49      
7 B2g 800 754 0.00      
8 B2u 3151 2972 61.17      
9 B2u 822 775 1.32      
10 B3g 3121 2944 0.00      
11 B3g 1229 1159 0.00      
12 B3u 933 880 116.95      

Unscaled Zero Point Vibrational Energy (zpe) 10801.6 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10187.0 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 CCD/CEP-121G
ABC
4.79427 0.95273 0.79479

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.685
C2 0.000 0.000 -0.685
H3 0.000 0.934 1.263
H4 0.000 -0.934 1.263
H5 0.000 -0.934 -1.263
H6 0.000 0.934 -1.263

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37031.09811.09812.16022.1602
C21.37032.16022.16021.09811.0981
H31.09812.16021.86793.14112.5253
H41.09812.16021.86792.52533.1411
H52.16021.09813.14112.52531.8679
H62.16021.09812.52533.14111.8679

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.731 C1 C2 H6 121.731
C2 C1 H3 121.731 C2 C1 H4 121.731
H3 C1 H4 116.538 H5 C2 H6 116.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability