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	hartrees
Energy at 0K	-78.589004
Energy at 298.15K	-78.592195
HF Energy	-78.589004
Nuclear repulsion energy	33.536300

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	3164	3027	0.00	212.43	0.10	0.18
2	A_g	1713	1638	0.00	37.88	0.01	0.02
3	A_g	1391	1330	0.00	40.99	0.22	0.35
4	A_u	1066	1020	0.00	0.00	0.00	0.00
5	B_1u	3145	3009	15.66	0.00	0.00	0.00
6	B_1u	1480	1415	11.67	0.00	0.00	0.00
7	B_2g	1003	959	0.00	3.49	0.75	0.86
8	B_2u	3250	3109	19.66	0.00	0.00	0.00
9	B_2u	839	803	0.03	0.00	0.00	0.00
10	B_3g	3224	3084	0.00	117.85	0.75	0.86
11	B_3g	1249	1195	0.00	0.12	0.75	0.86
12	B_3u	989	946	102.27	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.661
C2	0.000	-0.661
H3	0.922	1.228
H4	-0.922	1.228
H5	-0.922	-1.228
H6	0.922	-1.228

	C1	C2	H3	H4	H5	H6
C1		1.3219	1.0824	1.0824	2.1021	2.1021
C2	1.3219		2.1021	2.1021	1.0824	1.0824
H3	1.0824	2.1021		1.8437	3.0714	2.4565
H4	1.0824	2.1021	1.8437		2.4565	3.0714
H5	2.1021	1.0824	3.0714	2.4565		1.8437
H6	2.1021	1.0824	2.4565	3.0714	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.610	C1	C2	H6	121.610
C2	C1	H3	121.610	C2	C1	H4	121.610
H3	C1	H4	116.780	H5	C2	H6	116.780

All results from a given calculation for C₂H₄ (Ethylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.742
2	C	-0.742
3	H	0.371
4	H	0.371
5	H	0.371
6	H	0.371

<r²>	23.020
(<r²>)^1/2	4.798

All results from a given calculation for C2H4 (Ethylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄ (Ethylene)