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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-77.784522
Energy at 298.15K-77.787729
HF Energy-77.599728
Nuclear repulsion energy33.229259
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=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 3194 3028 0.00 152.94 0.12 0.21
2 Ag 1694 1606 0.00 7.06 0.66 0.79
3 Ag 1434 1360 0.00 22.27 0.43 0.60
4 Au 1092 1035 0.00 0.00 0.00 0.00
5 B1u 3175 3010 12.27 0.00 0.00 0.00
6 B1u 1572 1490 4.60 0.00 0.00 0.00
7 B2g 981 930 0.00 0.23 0.75 0.86
8 B2u 3280 3109 26.22 0.00 0.00 0.00
9 B2u 893 847 1.81 0.00 0.00 0.00
10 B3g 3250 3081 0.00 99.18 0.75 0.86
11 B3g 1305 1237 0.00 1.32 0.75 0.86
12 B3u 1006 953 104.09 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11437.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 10843.0 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=FULL/3-21G*
ABC
4.92095 0.99056 0.82457

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
H3 0.000 0.922 1.244
H4 0.000 -0.922 1.244
H5 0.000 -0.922 -1.244
H6 0.000 0.922 -1.244

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34071.08551.08552.12432.1243
C21.34072.12432.12431.08551.0855
H31.08552.12431.84373.09602.4871
H41.08552.12431.84372.48713.0960
H52.12431.08553.09602.48711.8437
H62.12431.08552.48713.09601.8437

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 116.249 H5 C2 H6 116.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability