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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/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/cc-pVDZ
 hartrees
Energy at 0K-78.320287
Energy at 298.15K-78.323453
HF Energy-78.039165
Nuclear repulsion energy33.075045
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/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 3212 3053 0.00 200.83 0.12 0.22
2 Ag 1690 1606 0.00 5.26 0.11 0.20
3 Ag 1378 1309 0.00 25.81 0.42 0.59
4 Au 1067 1014 0.00 0.00 0.00 0.00
5 B1u 3193 3035 9.70 0.00 0.00 0.00
6 B1u 1469 1396 6.30 0.00 0.00 0.00
7 B2g 938 892 0.00 0.64 0.75 0.86
8 B2u 3317 3153 16.63 0.00 0.00 0.00
9 B2u 826 785 0.46 0.00 0.00 0.00
10 B3g 3291 3128 0.00 121.68 0.75 0.86
11 B3g 1236 1175 0.00 1.13 0.75 0.86
12 B3u 974 926 80.24 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11296.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10735.7 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/cc-pVDZ
ABC
4.79450 0.98789 0.81911

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
H3 0.000 0.934 1.242
H4 0.000 -0.934 1.242
H5 0.000 -0.934 -1.242
H6 0.000 0.934 -1.242

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34461.09391.09392.12982.1298
C21.34462.12982.12981.09391.0939
H31.09392.12981.86783.10762.4836
H41.09392.12981.86782.48363.1076
H52.12981.09393.10762.48361.8678
H62.12981.09392.48363.10761.8678

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.375 C1 C2 H6 121.375
C2 C1 H3 121.375 C2 C1 H4 121.375
H3 C1 H4 117.249 H5 C2 H6 117.249
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability