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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-78.443795
Energy at 298.15K-78.446955
HF Energy-78.064386
Nuclear repulsion energy33.297709
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/daug-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 3161 3161        
2 Ag 1661 1661        
3 Ag 1367 1367        
4 Au 1059 1059        
5 B1u 3137 3137        
6 B1u 1476 1476        
7 B2g 941 941        
8 B2u 3246 3246        
9 B2u 830 830        
10 B3g 3221 3221        
11 B3g 1247 1247        
12 B3u 961 961        

Unscaled Zero Point Vibrational Energy (zpe) 11153.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11153.0 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/daug-cc-pVTZ
ABC
4.88959 0.99822 0.82898

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.925 1.234
H4 0.000 -0.925 1.234
H5 0.000 -0.925 -1.234
H6 0.000 0.925 -1.234

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33841.08371.08372.11612.1161
C21.33842.11612.11611.08371.0837
H31.08372.11611.84963.08452.4684
H41.08372.11611.84962.46843.0845
H52.11611.08373.08452.46841.8496
H62.11611.08372.46843.08451.8496

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.424 C1 C2 H6 121.424
C2 C1 H3 121.424 C2 C1 H4 121.424
H3 C1 H4 117.152 H5 C2 H6 117.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability