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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/6-311+G(3df,2pd)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/6-311+G(3df,2pd)
 hartrees
Energy at 0K-78.399536
Energy at 298.15K-78.402708
HF Energy-78.062909
Nuclear repulsion energy33.430811
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 MP2/6-311+G(3df,2pd)
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 3191 3031 0.00      
2 Ag 1680 1596 0.00      
3 Ag 1382 1313 0.00      
4 Au 1073 1019 0.00      
5 B1u 3173 3015 9.09      
6 B1u 1482 1408 9.30      
7 B2g 960 912 0.00      
8 B2u 3291 3127 12.38      
9 B2u 830 788 0.02      
10 B3g 3266 3102 0.00      
11 B3g 1248 1185 0.00      
12 B3u 978 930 92.68      

Unscaled Zero Point Vibrational Energy (zpe) 11277.1 cm-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 10713.2 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 MP2/6-311+G(3df,2pd)
ABC
4.90991 1.00784 0.83620

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2pd)

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 1.228
H4 0.000 -0.923 1.228
H5 0.000 -0.923 -1.228
H6 0.000 0.923 -1.228

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33201.08071.08072.10712.1071
C21.33202.10712.10711.08071.0807
H31.08072.10711.84573.07272.4565
H41.08072.10711.84572.45653.0727
H52.10711.08073.07272.45651.8457
H62.10711.08072.45653.07271.8457

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.353 C1 C2 H6 121.353
C2 C1 H3 121.353 C2 C1 H4 121.353
H3 C1 H4 117.294 H5 C2 H6 117.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability