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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-78.334416
Energy at 298.15K-78.337584
HF Energy-78.042655
Nuclear repulsion energy33.051798
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/aug-cc-pVDZ
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 3199 3100 0.00 220.63 0.09 0.16
2 Ag 1671 1619 0.00 21.19 0.01 0.01
3 Ag 1372 1330 0.00 33.26 0.22 0.36
4 Au 1049 1017 0.00 0.00 0.00 0.00
5 B1u 3181 3083 11.17 0.00 0.00 0.00
6 B1u 1468 1423 7.74 0.00 0.00 0.00
7 B2g 955 925 0.00 2.29 0.75 0.86
8 B2u 3304 3202 17.08 0.00 0.00 0.00
9 B2u 821 796 0.00 0.00 0.00 0.00
10 B3g 3276 3175 0.00 105.19 0.75 0.86
11 B3g 1230 1192 0.00 0.20 0.75 0.86
12 B3u 981 950 95.01 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11252.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10905.8 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/aug-cc-pVDZ
ABC
4.80477 0.98440 0.81701

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
H3 0.000 0.933 1.242
H4 0.000 -0.933 1.242
H5 0.000 -0.933 -1.242
H6 0.000 0.933 -1.242

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34821.09221.09222.13122.1312
C21.34822.13122.13121.09221.0922
H31.09222.13121.86583.10672.4840
H41.09222.13121.86582.48403.1067
H52.13121.09223.10672.48401.8658
H62.13121.09222.48403.10671.8658

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.331 C1 C2 H6 121.331
C2 C1 H3 121.331 C2 C1 H4 121.331
H3 C1 H4 117.338 H5 C2 H6 117.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability