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	hartrees
Energy at 0K	-537.919451
Energy at 298.15K	-537.922207
HF Energy	-537.919451
Nuclear repulsion energy	88.785177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3136	2.27
2	A'	3259	3097	4.81
3	A'	3205	3045	0.04
4	A'	1712	1627	52.85
5	A'	1424	1354	7.61
6	A'	1325	1259	10.77
7	A'	1055	1002	21.54
8	A'	740	703	40.31
9	A'	404	384	0.24
10	A"	988	939	40.10
11	A"	925	879	35.68
12	A"	643	611	11.74

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	1.295	1.037
Cl3	-0.627	-0.859
H4	-0.782	1.508
H5	2.058	0.264
H6	1.617	2.074

	C1	C2	Cl3	H4	H5	H6
C1		1.3253	1.7332	1.0847	2.1157	2.0855
C2	1.3253		2.7001	2.1302	1.0851	1.0858
Cl3	1.7332	2.7001		2.3725	2.9106	3.6930
H4	1.0847	2.1302	2.3725		3.1001	2.4647
H5	2.1157	1.0851	2.9106	3.1001		1.8623
H6	2.0855	1.0858	3.6930	2.4647	1.8623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.429	C1	C2	H6	119.424
C2	C1	Cl3	123.416	C2	C1	H4	123.934
Cl3	C1	H4	112.649	H5	C2	H6	118.147

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

using model chemistry: PBE1PBE/6-31G*

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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Number	Element	Mulliken
1	C	-0.262
2	C	-0.346
3	Cl	-0.007
4	H	0.222
5	H	0.200
6	H	0.193

	x	y	z	Total
	0.669	1.442	0.000	1.590
CHELPG
AIM
ESP

	x	y	z
x	5.632	1.441	0.000
y	1.441	5.379	0.000
z	0.000	0.000	2.017

<r²>	68.358
(<r²>)^1/2	8.268

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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