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: MP3=FULL/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-78.522595
Energy at 298.15K-78.525788
HF Energy-78.064602
Nuclear repulsion energy33.534800
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/cc-pCVTZ
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 3205 3205 0.00      
2 Ag 1720 1720 0.00      
3 Ag 1398 1398 0.00      
4 Au 1076 1076 0.00      
5 B1u 3188 3188 11.41      
6 B1u 1499 1499 9.39      
7 B2g 983 983 0.00      
8 B2u 3296 3296 17.91      
9 B2u 837 837 0.06      
10 B3g 3270 3270 0.00      
11 B3g 1261 1261 0.00      
12 B3u 994 994 93.95      

Unscaled Zero Point Vibrational Energy (zpe) 11363.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11363.6 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/cc-pCVTZ
ABC
4.94163 1.01471 0.84184

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
H3 0.000 0.920 1.227
H4 0.000 -0.920 1.227
H5 0.000 -0.920 -1.227
H6 0.000 0.920 -1.227

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32591.07891.07892.10162.1016
C21.32592.10162.10161.07891.0789
H31.07892.10161.83983.06652.4533
H41.07892.10161.83982.45333.0665
H52.10161.07893.06652.45331.8398
H62.10161.07892.45333.06651.8398

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.500 C1 C2 H6 121.500
C2 C1 H3 121.500 C2 C1 H4 121.500
H3 C1 H4 117.000 H5 C2 H6 117.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability