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	hartrees
Energy at 0K	-536.985423
Energy at 298.15K	-536.988315
HF Energy	-536.985423
Nuclear repulsion energy	88.995995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3089	5.87
2	A'	3382	3073	3.01
3	A'	3305	3003	0.24
4	A'	1811	1646	57.24
5	A'	1524	1385	11.56
6	A'	1415	1286	16.65
7	A'	1132	1029	18.77
8	A'	759	689	52.40
9	A'	429	389	0.39
10	A"	1080	982	8.10
11	A"	1072	974	73.12
12	A"	693	629	15.15

Atom	x (Å)	y (Å)
C1	0.000	0.766
C2	1.277	1.048
Cl3	-0.618	-0.867
H4	-0.778	1.501
H5	2.034	0.288
H6	1.590	2.075

	C1	C2	Cl3	H4	H5	H6
C1		1.3073	1.7460	1.0707	2.0896	2.0599
C2	1.3073		2.6937	2.1040	1.0732	1.0741
Cl3	1.7460	2.6937		2.3739	2.8926	3.6787
H4	1.0707	2.1040	2.3739		3.0629	2.4369
H5	2.0896	1.0732	2.8926	3.0629		1.8417
H6	2.0599	1.0741	3.6787	2.4369	1.8417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.450	C1	C2	H6	119.440
C2	C1	Cl3	123.182	C2	C1	H4	124.157
Cl3	C1	H4	112.661	H5	C2	H6	118.111

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

using model chemistry: HF/TZVP

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	-0.032
2	C	-0.234
3	Cl	-0.140
4	H	0.160
5	H	0.132
6	H	0.115

	x	y	z	Total
	0.781	1.647	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	6.093	1.455	0.000
y	1.455	5.436	0.000
z	0.000	0.000	2.992

<r²>	68.517
(<r²>)^1/2	8.278

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

using model chemistry: HF/TZVP

States and conformations

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