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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD(T)/aug-cc-pVQZ
 hartrees
Energy at 0K-78.463795
Energy at 298.15K-78.466958
HF Energy-78.069222
Nuclear repulsion energy33.355822
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 QCISD(T)/aug-cc-pVQZ
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 3154 3154        
2 Ag 1668 1668        
3 Ag 1366 1366        
4 Au 1050 1050        
5 B1u 3138 3138        
6 B1u 1475 1475        
7 B2g 950 950        
8 B2u 3246 3246        
9 B2u 823 823        
10 B3g 3220 3220        
11 B3g 1246 1246        
12 B3u 963 963        

Unscaled Zero Point Vibrational Energy (zpe) 11148.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11148.7 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 QCISD(T)/aug-cc-pVQZ
ABC
4.90075 1.00246 0.83223

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVQZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
H3 0.000 0.924 1.232
H4 0.000 -0.924 1.232
H5 0.000 -0.924 -1.232
H6 0.000 0.924 -1.232

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33501.08271.08272.11252.1125
C21.33502.11252.11251.08271.0827
H31.08272.11251.84753.08032.4647
H41.08272.11251.84752.46473.0803
H52.11251.08273.08032.46471.8475
H62.11251.08272.46473.08031.8475

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.445 C1 C2 H6 121.445
C2 C1 H3 121.445 C2 C1 H4 121.445
H3 C1 H4 117.109 H5 C2 H6 117.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability