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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-78.399306
Energy at 298.15K-78.402484
HF Energy-78.063895
Nuclear repulsion energy33.432857
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/cc-pVTZ
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 3197 3036 0.00 205.04 0.12 0.21
2 Ag 1684 1599 0.00 7.78 0.01 0.02
3 Ag 1384 1314 0.00 26.26 0.34 0.51
4 Au 1076 1022 0.00 0.00 0.00 0.00
5 B1u 3179 3019 9.58 0.00 0.11 0.20
6 B1u 1485 1410 8.85 0.00 0.00 0.00
7 B2g 960 911 0.00 1.40 0.75 0.86
8 B2u 3294 3128 14.33 0.00 0.65 0.79
9 B2u 828 786 0.12 0.00 0.58 0.73
10 B3g 3268 3103 0.00 106.75 0.75 0.86
11 B3g 1247 1184 0.00 0.47 0.75 0.86
12 B3u 983 933 92.17 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11292.2 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 10721.9 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/cc-pVTZ
ABC
4.91047 1.00790 0.83625

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

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 0.923 1.228
H4 0.000 -0.923 1.228
H5 0.000 -0.923 -1.228
H6 0.000 0.923 -1.228

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33211.08041.08042.10692.1069
C21.33212.10692.10691.08041.0804
H31.08042.10691.84563.07212.4559
H41.08042.10691.84562.45593.0721
H52.10691.08043.07212.45591.8456
H62.10691.08042.45593.07211.8456

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.338 C1 C2 H6 121.338
C2 C1 H3 121.338 C2 C1 H4 121.338
H3 C1 H4 117.325 H5 C2 H6 117.325
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability