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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/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 MP2/LANL2DZ
 hartrees
Energy at 0K-78.182647
Energy at 298.15K-78.185766
HF Energy-78.009365
Nuclear repulsion energy32.761607
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 MP2/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 3162 3045 0.00 184.16 0.12 0.22
2 Ag 1643 1583 0.00 7.30 0.29 0.44
3 Ag 1378 1327 0.00 24.80 0.42 0.59
4 Au 1044 1005 0.00 0.00 0.00 0.00
5 B1u 3134 3018 24.83 0.00 0.33 0.00
6 B1u 1511 1455 9.33 0.00 0.00 0.00
7 B2g 812 782 0.00 2.55 0.75 0.86
8 B2u 3274 3153 57.03 0.00 0.00 0.00
9 B2u 826 796 3.04 0.00 0.00 0.00
10 B3g 3239 3119 0.00 85.22 0.75 0.86
11 B3g 1264 1218 0.00 2.95 0.75 0.86
12 B3u 962 927 139.87 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11124.4 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 10713.9 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 MP2/LANL2DZ
ABC
4.81468 0.95808 0.79907

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.684
C2 0.000 0.000 -0.684
H3 0.000 0.932 1.257
H4 0.000 -0.932 1.257
H5 0.000 -0.932 -1.257
H6 0.000 0.932 -1.257

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36781.09411.09412.15312.1531
C21.36782.15312.15311.09411.0941
H31.09412.15311.86393.12962.5141
H41.09412.15311.86392.51413.1296
H52.15311.09413.12962.51411.8639
H62.15311.09412.51413.12961.8639

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.591 C1 C2 H6 121.591
C2 C1 H3 121.591 C2 C1 H4 121.591
H3 C1 H4 116.819 H5 C2 H6 116.819
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability