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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-78.355769
Energy at 298.15K-78.358944
HF Energy-78.042800
Nuclear repulsion energy33.408918
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=FULL/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 3263 3039 0.00      
2 Ag 1742 1622 0.00      
3 Ag 1416 1319 0.00      
4 Au 1068 995 0.00      
5 B1u 3245 3023 15.06      
6 B1u 1526 1422 5.61      
7 B2g 925 862 0.00      
8 B2u 3356 3127 26.76      
9 B2u 851 793 0.34      
10 B3g 3332 3104 0.00      
11 B3g 1272 1185 0.00      
12 B3u 986 919 116.49      

Unscaled Zero Point Vibrational Energy (zpe) 11490.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 10704.3 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=FULL/6-31+G**
ABC
4.94960 1.00261 0.83373

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
H3 0.000 0.929 1.217
H4 0.000 -0.929 1.217
H5 0.000 -0.929 -1.217
H6 0.000 0.929 -1.217

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34281.07781.07782.10502.1050
C21.34282.10502.10501.07781.0778
H31.07782.10501.85853.06302.4347
H41.07782.10501.85852.43473.0630
H52.10501.07783.06302.43471.8585
H62.10501.07782.43473.06301.8585

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.433 C1 C2 H6 120.433
C2 C1 H3 120.433 C2 C1 H4 120.433
H3 C1 H4 119.133 H5 C2 H6 119.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability