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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP4=FULL/cc-pCVDZ
 hartrees
Energy at 0K-78.431655
Energy at 298.15K-78.434815
HF Energy-78.039712
Nuclear repulsion energy32.986548
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 MP4=FULL/cc-pCVDZ
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 3174 3174        
2 Ag 1673 1673        
3 Ag 1362 1362        
4 Au 1044 1044        
5 B1u 3154 3154        
6 B1u 1464 1464        
7 B2g 917 917        
8 B2u 3273 3273        
9 B2u 820 820        
10 B3g 3247 3247        
11 B3g 1231 1231        
12 B3u 958 958        

Unscaled Zero Point Vibrational Energy (zpe) 11158.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11158.2 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 MP4=FULL/cc-pCVDZ
ABC
4.78185 0.98151 0.81436

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pCVDZ

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 0.935 1.247
H4 0.000 -0.935 1.247
H5 0.000 -0.935 -1.247
H6 0.000 0.935 -1.247

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34841.09641.09642.13642.1364
C21.34842.13642.13641.09641.0964
H31.09642.13641.87033.11692.4934
H41.09642.13641.87032.49343.1169
H52.13641.09643.11692.49341.8703
H62.13641.09642.49343.11691.8703

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.473 C1 C2 H6 121.473
C2 C1 H3 121.473 C2 C1 H4 121.473
H3 C1 H4 117.054 H5 C2 H6 117.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability