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	hartrees
Energy at 0K	-538.236921
Energy at 298.15K	-538.239694
Nuclear repulsion energy	89.138648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3138	1.70
2	A'	3228	3097	4.59
3	A'	3175	3046	0.04
4	A'	1687	1618	59.48
5	A'	1408	1351	8.18
6	A'	1308	1255	10.01
7	A'	1046	1004	17.95
8	A'	732	702	40.92
9	A'	400	384	0.28
10	A"	989	948	29.19
11	A"	938	900	38.82
12	A"	645	619	12.53

Atom	x (Å)	y (Å)
C1	0.000	0.755
C2	1.288	1.035
Cl3	-0.624	-0.857
H4	-0.779	1.503
H5	2.045	0.264
H6	1.606	2.068

	C1	C2	Cl3	H4	H5	H6
C1		1.3181	1.7282	1.0798	2.1027	2.0749
C2	1.3181		2.6895	2.1191	1.0803	1.0811
Cl3	1.7282	2.6895		2.3650	2.8939	3.6782
H4	1.0798	2.1191	2.3650		3.0832	2.4512
H5	2.1027	1.0803	2.8939	3.0832		1.8568
H6	2.0749	1.0811	3.6782	2.4512	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.181	C1	C2	H6	119.393
C2	C1	Cl3	123.416	C2	C1	H4	123.884
Cl3	C1	H4	112.700	H5	C2	H6	118.426

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

using model chemistry: mPW1PW91/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
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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	-0.058
2	C	-0.223
3	Cl	-0.095
4	H	0.131
5	H	0.124
6	H	0.121

	x	y	z	Total
	0.589	1.324	0.000	1.449
CHELPG
AIM
ESP

	x	y	z
x	6.347	1.469	0.000
y	1.469	6.053	0.000
z	0.000	0.000	3.213

<r²>	68.074
(<r²>)^1/2	8.251

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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