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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-78.428774
Energy at 298.15K-78.431945
HF Energy-78.064679
Nuclear repulsion energy33.397231
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 QCISD/aug-cc-pVTZ
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 3172 3053 0.00      
2 Ag 1695 1631 0.00      
3 Ag 1382 1330 0.00      
4 Au 1037 998 0.00      
5 B1u 3152 3033 13.32      
6 B1u 1487 1431 8.52      
7 B2g 956 921 0.00      
8 B2u 3258 3136 18.60      
9 B2u 829 797 0.00      
10 B3g 3231 3109 0.00      
11 B3g 1253 1206 0.00      
12 B3u 979 942 91.42      

Unscaled Zero Point Vibrational Energy (zpe) 11215.5 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 10793.8 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 QCISD/aug-cc-pVTZ
ABC
4.91161 1.00523 0.83445

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
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
C11.33261.08211.08212.11042.1104
C21.33262.11042.11041.08211.0821
H31.08212.11041.84543.07792.4633
H41.08212.11041.84542.46333.0779
H52.11041.08213.07792.46331.8454
H62.11041.08212.46333.07791.8454

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