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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-78.330076
Energy at 298.15K-78.333258
HF Energy-78.042928
Nuclear repulsion energy33.036643
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/daug-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 3190 3190 0.00 224.11 0.09 0.16
2 Ag 1667 1667 0.00 22.92 0.01 0.02
3 Ag 1372 1372 0.00 34.70 0.19 0.32
4 Au 1065 1065 0.00 0.00 0.00 0.00
5 B1u 3174 3174 11.86 0.00 0.00 0.00
6 B1u 1472 1472 7.52 0.00 0.00 0.00
7 B2g 1005 1005 0.00 1.62 0.75 0.86
8 B2u 3297 3297 17.23 0.00 0.42 0.59
9 B2u 821 821 0.00 0.00 0.51 0.68
10 B3g 3269 3269 0.00 107.01 0.75 0.86
11 B3g 1227 1227 0.00 0.14 0.75 0.86
12 B3u 987 987 93.16 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11272.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11272.5 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/daug-cc-pVDZ
ABC
4.80439 0.98310 0.81611

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
H3 0.000 0.933 1.243
H4 0.000 -0.933 1.243
H5 0.000 -0.933 -1.243
H6 0.000 0.933 -1.243

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34921.09231.09232.13232.1323
C21.34922.13232.13231.09231.0923
H31.09232.13231.86593.10792.4855
H41.09232.13231.86592.48553.1079
H52.13231.09233.10792.48551.8659
H62.13231.09232.48553.10791.8659

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.342 C1 C2 H6 121.342
C2 C1 H3 121.342 C2 C1 H4 121.342
H3 C1 H4 117.316 H5 C2 H6 117.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability