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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/CEP-121G*
 hartrees
Energy at 0K-13.532530
Energy at 298.15K-13.535652
HF Energy-13.276124
Nuclear repulsion energy19.390982
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-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 3190 3007 0.00      
2 Ag 1670 1575 0.00      
3 Ag 1376 1297 0.00      
4 Au 1059 998 0.00      
5 B1u 3172 2990 15.54      
6 B1u 1490 1405 6.85      
7 B2g 811 765 0.00      
8 B2u 3294 3105 30.81      
9 B2u 829 781 1.07      
10 B3g 3269 3081 0.00      
11 B3g 1240 1169 0.00      
12 B3u 954 900 127.31      

Unscaled Zero Point Vibrational Energy (zpe) 11176.6 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10536.2 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-121G*
ABC
4.86127 0.98552 0.81940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-121G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
H3 0.000 0.927 1.240
H4 0.000 -0.927 1.240
H5 0.000 -0.927 -1.240
H6 0.000 0.927 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34801.08681.08682.12732.1273
C21.34802.12732.12731.08681.0868
H31.08682.12731.85493.09762.4808
H41.08682.12731.85492.48083.0976
H52.12731.08683.09762.48081.8549
H62.12731.08682.48083.09761.8549

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.413 C1 C2 H6 121.413
C2 C1 H3 121.413 C2 C1 H4 121.413
H3 C1 H4 117.175 H5 C2 H6 117.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability