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	hartrees
Energy at 0K	-77.600988
Energy at 298.15K	-77.604270
HF Energy	-77.600988
Nuclear repulsion energy	33.747387

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	3328	3004	0.00	163.02	0.12	0.22
2	A_g	1842	1662	0.00	13.13	0.09	0.16
3	A_g	1522	1374	0.00	45.60	0.43	0.60
4	A_u	1166	1052	0.00	0.00	0.75	0.86
5	B_1u	3306	2984	16.82	0.00	0.00	0.00
6	B_1u	1640	1480	8.81	0.00	0.00	0.00
7	B_2g	1156	1044	0.00	4.98	0.75	0.86
8	B_2u	3404	3072	29.59	0.00	0.00	0.00
9	B_2u	943	851	1.37	0.00	0.00	0.00
10	B_3g	3372	3044	0.00	119.01	0.75	0.86
11	B_3g	1387	1252	0.00	0.94	0.75	0.86
12	B_3u	1115	1006	134.16	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.658
C2	0.000	-0.658
H3	0.911	1.225
H4	-0.911	1.225
H5	-0.911	-1.225
H6	0.911	-1.225

	C1	C2	H3	H4	H5	H6
C1		1.3151	1.0736	1.0736	2.0915	2.0915
C2	1.3151		2.0915	2.0915	1.0736	1.0736
H3	1.0736	2.0915		1.8227	3.0537	2.4501
H4	1.0736	2.0915	1.8227		2.4501	3.0537
H5	2.0915	1.0736	3.0537	2.4501		1.8227
H6	2.0915	1.0736	2.4501	3.0537	1.8227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.911	C1	C2	H6	121.911
C2	C1	H3	121.911	C2	C1	H4	121.911
H3	C1	H4	116.179	H5	C2	H6	116.179

All results from a given calculation for C₂H₄ (Ethylene)

using model chemistry: HF/3-21G*

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	-0.425
2	C	-0.425
3	H	0.213
4	H	0.213
5	H	0.213
6	H	0.213

<r²>	22.850
(<r²>)^1/2	4.780

All results from a given calculation for C2H4 (Ethylene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₂H₄ (Ethylene)