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	hartrees
Energy at 0K	-78.579274
Energy at 298.15K	-78.582447
HF Energy	-78.579274
Nuclear repulsion energy	33.421739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3147	3031	0.00	202.62	0.15	0.25
2	A_g	1696	1633	0.00	11.93	0.03	0.06
3	A_g	1377	1326	0.00	32.21	0.40	0.57
4	A_u	1067	1028	0.00	0.00	0.00	0.00
5	B_1u	3131	3015	17.98	0.00	0.00	0.00
6	B_1u	1462	1408	10.70	0.00	0.00	0.00
7	B_2g	971	935	0.00	1.68	0.75	0.86
8	B_2u	3235	3116	25.64	0.00	0.00	0.00
9	B_2u	828	797	0.99	0.00	0.00	0.00
10	B_3g	3207	3089	0.00	131.15	0.75	0.86
11	B_3g	1232	1187	0.00	0.54	0.75	0.86
12	B_3u	973	937	104.86	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.663
C2	0.000	-0.663
H3	0.924	1.234
H4	-0.924	1.234
H5	-0.924	-1.234
H6	0.924	-1.234

	C1	C2	H3	H4	H5	H6
C1		1.3264	1.0858	1.0858	2.1103	2.1103
C2	1.3264		2.1103	2.1103	1.0858	1.0858
H3	1.0858	2.1103		1.8472	3.0830	2.4684
H4	1.0858	2.1103	1.8472		2.4684	3.0830
H5	2.1103	1.0858	3.0830	2.4684		1.8472
H6	2.1103	1.0858	2.4684	3.0830	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.725	C1	C2	H6	121.725
C2	C1	H3	121.725	C2	C1	H4	121.725
H3	C1	H4	116.551	H5	C2	H6	116.551

All results from a given calculation for C₂H₄ (Ethylene)

using model chemistry: B3PW91/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.246
2	C	-0.246
3	H	0.123
4	H	0.123
5	H	0.123
6	H	0.123

<r²>	23.038
(<r²>)^1/2	4.800

All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₂H₄ (Ethylene)