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: MP2=FULL/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2=FULL/CEP-31G
 hartrees
Energy at 0K-13.394693
Energy at 298.15K-13.397778
HF Energy-13.233143
Nuclear repulsion energy18.962844
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 MP2=FULL/CEP-31G
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 3163 2981 0.00      
2 Ag 1648 1554 0.00      
3 Ag 1362 1284 0.00      
4 Au 1021 963 0.00      
5 B1u 3135 2955 37.24      
6 B1u 1490 1405 6.69      
7 B2g 762 718 0.00      
8 B2u 3269 3082 90.83      
9 B2u 814 767 2.03      
10 B3g 3224 3039 0.00      
11 B3g 1215 1145 0.00      
12 B3u 939 885 158.42      

Unscaled Zero Point Vibrational Energy (zpe) 11020.7 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10389.2 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 MP2=FULL/CEP-31G
ABC
4.72726 0.92914 0.77652

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.696
C2 0.000 0.000 -0.696
H3 0.000 0.941 1.270
H4 0.000 -0.941 1.270
H5 0.000 -0.941 -1.270
H6 0.000 0.941 -1.270

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.39291.10161.10162.17982.1798
C21.39292.17982.17981.10161.1016
H31.10162.17981.88113.16072.5400
H41.10162.17981.88112.54003.1607
H52.17981.10163.16072.54001.8811
H62.17981.10162.54003.16071.8811

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.375 C1 C2 H6 121.375
C2 C1 H3 121.375 C2 C1 H4 121.375
H3 C1 H4 117.250 H5 C2 H6 117.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability