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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-78.029271
Energy at 298.15K-78.032478
HF Energy-77.966936
Nuclear repulsion energy33.357298
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 B2PLYP=FULL/3-21G*
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 3188 3188 0.00 158.57 0.12 0.21
2 Ag 1707 1707 0.00 5.35 0.25 0.39
3 Ag 1435 1435 0.00 32.02 0.44 0.61
4 Au 1089 1089 0.00 0.00 0.00 0.00
5 B1u 3171 3171 13.07 0.00 0.00 0.00
6 B1u 1556 1556 6.72 0.00 0.00 0.00
7 B2g 999 999 0.00 1.06 0.75 0.86
8 B2u 3271 3271 26.47 0.00 0.00 0.00
9 B2u 886 886 1.97 0.00 0.00 0.00
10 B3g 3241 3241 0.00 108.06 0.75 0.86
11 B3g 1299 1299 0.00 1.22 0.75 0.86
12 B3u 1002 1002 109.12 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11421.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11421.6 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 B2PLYP=FULL/3-21G*
ABC
4.93596 1.00069 0.83201

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.920 1.239
H4 0.000 -0.920 1.239
H5 0.000 -0.920 -1.239
H6 0.000 0.920 -1.239

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33291.08391.08392.11592.1159
C21.33292.11592.11591.08391.0839
H31.08392.11591.84093.08662.4776
H41.08392.11591.84092.47763.0866
H52.11591.08393.08662.47761.8409
H62.11591.08392.47763.08661.8409

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.875 C1 C2 H6 121.875
C2 C1 H3 121.875 C2 C1 H4 121.875
H3 C1 H4 116.250 H5 C2 H6 116.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability