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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CID/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CID/6-31G(2df,p)
 hartrees
Energy at 0K-78.355832
Energy at 298.15K-78.359038
HF Energy-78.043100
Nuclear repulsion energy33.542786
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 CID/6-31G(2df,p)
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 3260 3260 0.00      
2 Ag 1755 1755 0.00      
3 Ag 1426 1426 0.00      
4 Au 1103 1103 0.00      
5 B1u 3240 3240 8.78      
6 B1u 1519 1519 6.93      
7 B2g 1015 1015 0.00      
8 B2u 3348 3348 17.23      
9 B2u 847 847 0.19      
10 B3g 3322 3322 0.00      
11 B3g 1278 1278 0.00      
12 B3u 1025 1025 77.98      

Unscaled Zero Point Vibrational Energy (zpe) 11568.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11568.5 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 CID/6-31G(2df,p)
ABC
4.96315 1.01438 0.84224

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.662
C2 0.000 0.000 -0.662
H3 0.000 0.918 1.230
H4 0.000 -0.918 1.230
H5 0.000 -0.918 -1.230
H6 0.000 0.918 -1.230

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32391.07971.07972.10322.1032
C21.32392.10322.10321.07971.0797
H31.07972.10321.83583.07012.4608
H41.07972.10321.83582.46083.0701
H52.10321.07973.07012.46081.8358
H62.10321.07972.46083.07011.8358

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.770 C1 C2 H6 121.770
C2 C1 H3 121.770 C2 C1 H4 121.770
H3 C1 H4 116.460 H5 C2 H6 116.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability