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: CID/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CID/6-31+G**
 hartrees
Energy at 0K-78.324789
Energy at 298.15K-78.327987
HF Energy-78.042913
Nuclear repulsion energy33.461288
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 CID/6-31+G**
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 3278 3029 0.00      
2 Ag 1765 1631 0.00      
3 Ag 1432 1323 0.00      
4 Au 1084 1002 0.00      
5 B1u 3258 3011 15.64      
6 B1u 1541 1424 6.11      
7 B2g 971 897 0.00      
8 B2u 3370 3113 27.10      
9 B2u 861 796 0.32      
10 B3g 3345 3090 0.00      
11 B3g 1287 1189 0.00      
12 B3u 1012 936 118.01      

Unscaled Zero Point Vibrational Energy (zpe) 11601.6 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 10719.8 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 CID/6-31+G**
ABC
4.95622 1.00689 0.83687

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31+G**

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 0.919 1.231
H4 0.000 -0.919 1.231
H5 0.000 -0.919 -1.231
H6 0.000 0.919 -1.231

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33111.07881.07882.10752.1075
C21.33112.10752.10751.07881.0788
H31.07882.10751.83713.07222.4625
H41.07882.10751.83712.46253.0722
H52.10751.07883.07222.46251.8371
H62.10751.07882.46253.07221.8371

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.627 C1 C2 H6 121.627
C2 C1 H3 121.627 C2 C1 H4 121.627
H3 C1 H4 116.746 H5 C2 H6 116.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability