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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/aug-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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-78.356054
Energy at 298.15K-78.359225
HF Energy-78.042550
Nuclear repulsion energy33.025908
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/aug-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 3175 3062 0.00      
2 Ag 1694 1634 0.00      
3 Ag 1377 1328 0.00      
4 Au 1036 1000 0.00      
5 B1u 3155 3043 14.53      
6 B1u 1476 1424 6.80      
7 B2g 964 930 0.00      
8 B2u 3269 3153 23.03      
9 B2u 826 797 0.02      
10 B3g 3242 3127 0.00      
11 B3g 1237 1194 0.00      
12 B3u 981 946 91.56      

Unscaled Zero Point Vibrational Energy (zpe) 11216.3 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 10818.2 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 CCD/aug-cc-pVDZ
ABC
4.79917 0.98346 0.81620

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
H3 0.000 0.933 1.246
H4 0.000 -0.933 1.246
H5 0.000 -0.933 -1.246
H6 0.000 0.933 -1.246

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34701.09481.09482.13412.1341
C21.34702.13412.13411.09481.0948
H31.09482.13411.86693.11322.4913
H41.09482.13411.86692.49133.1132
H52.13411.09483.11322.49131.8669
H62.13411.09482.49133.11321.8669

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.505 C1 C2 H6 121.505
C2 C1 H3 121.505 C2 C1 H4 121.505
H3 C1 H4 116.989 H5 C2 H6 116.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability