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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP3/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP3/STO-3G
 hartrees
Energy at 0K-77.220524
Energy at 298.15K-77.223640
HF Energy-77.069884
Nuclear repulsion energy32.897800
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 MP3/STO-3G
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 3432 3066 0.00      
2 Ag 1810 1617 0.00      
3 Ag 1469 1313 0.00      
4 Au 1156 1033 0.00      
5 B1u 3409 3047 3.20      
6 B1u 1620 1448 0.01      
7 B2g 984 879 0.00      
8 B2u 3570 3191 1.11      
9 B2u 874 781 0.27      
10 B3g 3558 3179 0.00      
11 B3g 1348 1205 0.00      
12 B3u 1017 909 22.46      

Unscaled Zero Point Vibrational Energy (zpe) 12123.4 cm-1
Scaled (by 0.8936) Zero Point Vibrational Energy (zpe) 10833.5 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 MP3/STO-3G
ABC
4.77383 0.97625 0.81050

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/STO-3G

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 0.936 1.256
H4 0.000 -0.936 1.256
H5 0.000 -0.936 -1.256
H6 0.000 0.936 -1.256

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34831.10211.10212.14522.1452
C21.34832.14522.14521.10211.1021
H31.10212.14521.87193.13292.5123
H41.10212.14521.87192.51233.1329
H52.14521.10213.13292.51231.8719
H62.14521.10212.51233.13291.8719

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.875 C1 C2 H6 121.875
C2 C1 H3 121.875 C2 C1 H4 121.875
H3 C1 H4 116.250 H5 C2 H6 116.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability