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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-78.400639
Energy at 298.15K-78.403810
HF Energy-78.066346
Nuclear repulsion energy33.429150
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/Def2TZVPP
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 3044 0.00 205.97 0.12 0.22
2 Ag 1684 1602 0.00 9.41 0.00 0.00
3 Ag 1386 1319 0.00 28.27 0.29 0.45
4 Au 1072 1020 0.00 0.00 0.00 0.00
5 B1u 3180 3026 9.28 0.00 0.12 0.22
6 B1u 1487 1414 8.94 0.00 0.00 0.00
7 B2g 945 900 0.00 1.36 0.75 0.86
8 B2u 3297 3137 13.42 0.00 0.43 0.60
9 B2u 831 791 0.11 0.00 0.50 0.67
10 B3g 3269 3111 0.00 101.09 0.75 0.86
11 B3g 1246 1186 0.00 0.48 0.75 0.86
12 B3u 981 933 95.45 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11288.5 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 10741.0 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/Def2TZVPP
ABC
4.91200 1.00743 0.83598

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

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
C11.33241.08041.08042.10722.1072
C21.33242.10722.10721.08041.0804
H31.08042.10721.84533.07242.4565
H41.08042.10721.84532.45653.0724
H52.10721.08043.07242.45651.8453
H62.10721.08042.45653.07241.8453

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.348 C1 C2 H6 121.348
C2 C1 H3 121.348 C2 C1 H4 121.348
H3 C1 H4 117.304 H5 C2 H6 117.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability