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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-78.373121
Energy at 298.15K-78.376274
HF Energy-78.042095
Nuclear repulsion energy32.935894
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/aug-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 3162 3083        
2 Ag 1655 1614        
3 Ag 1356 1323        
4 Au 1027 1001        
5 B1u 3143 3065        
6 B1u 1460 1424        
7 B2g 934 911        
8 B2u 3261 3180        
9 B2u 813 793        
10 B3g 3232 3152        
11 B3g 1223 1193        
12 B3u 964 940        

Unscaled Zero Point Vibrational Energy (zpe) 11114.5 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 10838.8 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/aug-cc-pVDZ
ABC
4.78742 0.97610 0.81079

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
H3 0.000 0.935 1.248
H4 0.000 -0.935 1.248
H5 0.000 -0.935 -1.248
H6 0.000 0.935 -1.248

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35341.09541.09542.13972.1397
C21.35342.13972.13971.09541.0954
H31.09542.13971.86923.11842.4961
H41.09542.13971.86922.49613.1184
H52.13971.09543.11842.49611.8692
H62.13971.09542.49613.11841.8692

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.439 C1 C2 H6 121.439
C2 C1 H3 121.439 C2 C1 H4 121.439
H3 C1 H4 117.122 H5 C2 H6 117.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability