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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-78.317282
Energy at 298.15K-78.320460
HF Energy-78.038328
Nuclear repulsion energy33.378445
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 MP2/6-31G**
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 3256 3049 0.00 172.13 0.12 0.22
2 Ag 1726 1617 0.00 4.27 0.29 0.46
3 Ag 1412 1323 0.00 25.18 0.41 0.58
4 Au 1089 1020 0.00 0.00 0.00 0.00
5 B1u 3238 3032 11.42 0.00 0.00 0.00
6 B1u 1522 1426 3.88 0.00 0.00 0.00
7 B2g 938 878 0.00 0.15 0.75 0.86
8 B2u 3356 3143 24.56 0.00 0.00 0.00
9 B2u 846 792 0.40 0.00 0.00 0.00
10 B3g 3333 3121 0.00 102.60 0.75 0.86
11 B3g 1266 1186 0.00 1.65 0.75 0.86
12 B3u 992 929 82.09 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11487.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 10758.2 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 MP2/6-31G**
ABC
4.93213 1.00156 0.83251

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

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 0.921 1.233
H4 0.000 -0.921 1.233
H5 0.000 -0.921 -1.233
H6 0.000 0.921 -1.233

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33531.08071.08072.11232.1123
C21.33532.11232.11231.08071.0807
H31.08072.11231.84163.07842.4668
H41.08072.11231.84162.46683.0784
H52.11231.08073.07842.46681.8416
H62.11231.08072.46683.07841.8416

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.566 C1 C2 H6 121.566
C2 C1 H3 121.566 C2 C1 H4 121.566
H3 C1 H4 116.868 H5 C2 H6 116.868
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability