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	hartrees
Energy at 0K	-536.993964
Energy at 298.15K	-536.996861
Nuclear repulsion energy	89.422557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3080	4.62
2	A'	3368	3060	3.25
3	A'	3297	2996	0.21
4	A'	1803	1638	57.07
5	A'	1521	1382	10.75
6	A'	1411	1282	12.72
7	A'	1130	1027	15.17
8	A'	767	697	48.07
9	A'	429	390	0.30
10	A"	1084	985	11.78
11	A"	1069	972	63.38
12	A"	695	631	14.78

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	1.278	1.036
Cl3	-0.619	-0.858
H4	-0.771	1.499
H5	2.032	0.273
H6	1.595	2.061

	C1	C2	Cl3	H4	H5	H6
C1		1.3080	1.7300	1.0700	2.0886	2.0602
C2	1.3080		2.6806	2.1007	1.0721	1.0731
Cl3	1.7300	2.6806		2.3625	2.8821	3.6639
H4	1.0700	2.1007	2.3625		3.0591	2.4318
H5	2.0886	1.0721	2.8821	3.0591		1.8402
H6	2.0602	1.0731	3.6639	2.4318	1.8402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.374	C1	C2	H6	119.485
C2	C1	Cl3	123.259	C2	C1	H4	123.794
Cl3	C1	H4	112.948	H5	C2	H6	118.140

All results from a given calculation for C₂H₃Cl (Ethene, chloro-)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.114
2	C	-0.039
3	Cl	-0.281
4	H	0.142
5	H	0.149
6	H	0.142

	x	y	z	Total
	0.731	1.498	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	6.799	1.378	0.000
y	1.378	6.192	0.000
z	0.000	0.000	4.294

<r²>	68.032
(<r²>)^1/2	8.248

All results from a given calculation for C2H3Cl (Ethene, chloro-)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₃Cl (Ethene, chloro-)