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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CID/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-78.194379
Energy at 298.15K-78.197521
HF Energy-78.010061
Nuclear repulsion energy32.881123
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/LANL2DZ
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 3175 2934 0.00      
2 Ag 1689 1560 0.00      
3 Ag 1396 1290 0.00      
4 Au 1040 961 0.00      
5 B1u 3142 2903 26.84      
6 B1u 1518 1403 10.63      
7 B2g 866 800 0.00      
8 B2u 3272 3023 65.33      
9 B2u 835 772 2.40      
10 B3g 3237 2991 0.00      
11 B3g 1271 1174 0.00      
12 B3u 973 899 131.77      

Unscaled Zero Point Vibrational Energy (zpe) 11206.4 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 10354.7 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 CID/LANL2DZ
ABC
4.84422 0.96663 0.80584

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/LANL2DZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.680
C2 0.000 0.000 -0.680
H3 0.000 0.929 1.255
H4 0.000 -0.929 1.255
H5 0.000 -0.929 -1.255
H6 0.000 0.929 -1.255

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35941.09291.09292.14652.1465
C21.35942.14652.14651.09291.0929
H31.09292.14651.85823.12342.5105
H41.09292.14651.85822.51053.1234
H52.14651.09293.12342.51051.8582
H62.14651.09292.51053.12341.8582

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.778 C1 C2 H6 121.778
C2 C1 H3 121.778 C2 C1 H4 121.778
H3 C1 H4 116.444 H5 C2 H6 116.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability