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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-78.358288
Energy at 298.15K-78.361438
HF Energy-78.038614
Nuclear repulsion energy32.958744
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-pVDZ
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 3178 3067        
2 Ag 1674 1616        
3 Ag 1362 1314        
4 Au 1043 1007        
5 B1u 3158 3048        
6 B1u 1463 1412        
7 B2g 916 884        
8 B2u 3276 3162        
9 B2u 819 790        
10 B3g 3250 3137        
11 B3g 1229 1186        
12 B3u 957 924        

Unscaled Zero Point Vibrational Energy (zpe) 11163.0 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 10773.4 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-pVDZ
ABC
4.77811 0.97942 0.81281

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
H3 0.000 0.936 1.248
H4 0.000 -0.936 1.248
H5 0.000 -0.936 -1.248
H6 0.000 0.936 -1.248

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35001.09701.09702.13842.1384
C21.35002.13842.13841.09701.0970
H31.09702.13841.87103.11922.4958
H41.09702.13841.87102.49583.1192
H52.13841.09703.11922.49581.8710
H62.13841.09702.49583.11921.8710

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.483 C1 C2 H6 121.483
C2 C1 H3 121.483 C2 C1 H4 121.483
H3 C1 H4 117.034 H5 C2 H6 117.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability