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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-78.470087
Energy at 298.15K-78.473259
HF Energy-78.063896
Nuclear repulsion energy33.441440
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-pVTZ
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 3184 3066        
2 Ag 1678 1616        
3 Ag 1378 1327        
4 Au 1059 1020        
5 B1u 3161 3044        
6 B1u 1486 1430        
7 B2g 955 919        
8 B2u 3255 3134        
9 B2u 825 795        
10 B3g 3221 3102        
11 B3g 1242 1196        
12 B3u 982 945        

Unscaled Zero Point Vibrational Energy (zpe) 11212.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 10796.8 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-pVTZ
ABC
4.92961 1.00663 0.83593

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
H3 0.000 0.921 1.228
H4 0.000 -0.921 1.228
H5 0.000 -0.921 -1.228
H6 0.000 0.921 -1.228

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33321.07881.07882.10682.1068
C21.33322.10682.10681.07881.0788
H31.07882.10681.84203.07042.4565
H41.07882.10681.84202.45653.0704
H52.10681.07883.07042.45651.8420
H62.10681.07882.45653.07041.8420

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.375 C1 C2 H6 121.375
C2 C1 H3 121.375 C2 C1 H4 121.375
H3 C1 H4 117.251 H5 C2 H6 117.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability