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	hartrees
Energy at 0K	-577.196277
Energy at 298.15K	-577.201042
Nuclear repulsion energy	144.881740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3124	7.82
2	A'	3079	3051	10.77
3	A'	3063	3036	2.44
4	A'	2965	2938	18.45
5	A'	1653	1638	23.85
6	A'	1432	1419	5.81
7	A'	1362	1350	5.78
8	A'	1301	1289	34.95
9	A'	1215	1204	0.96
10	A'	1061	1051	2.15
11	A'	923	914	24.39
12	A'	734	727	56.34
13	A'	549	544	1.65
14	A'	217	215	0.88
15	A"	3014	2986	14.81
16	A"	1434	1421	9.80
17	A"	1018	1009	0.50
18	A"	904	895	0.92
19	A"	682	676	58.93
20	A"	393	390	2.12
21	A"	111	110	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.920	0.000
C2	-1.244	0.432	0.000
C3	-1.668	-1.002	0.000
Cl4	1.450	-0.067	0.000
H5	0.233	1.984	0.000
H6	-2.037	1.189	0.000
H7	-0.806	-1.683	0.000
H8	-2.288	-1.225	0.884
H9	-2.288	-1.225	-0.884

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3368	2.5446	1.7546	1.0890	2.0547	2.7249	3.2585	3.2585
C2	1.3368		1.4950	2.7407	2.1428	1.0961	2.1597	2.1486	2.1486
C3	2.5446	1.4950		3.2551	3.5394	2.2221	1.0979	1.1029	1.1029
Cl4	1.7546	2.7407	3.2551		2.3851	3.7068	2.7754	4.0120	4.0120
H5	1.0890	2.1428	3.5394	2.3851		2.4052	3.8111	4.1755	4.1755
H6	2.0547	1.0961	2.2221	3.7068	2.4052		3.1246	2.5835	2.5835
H7	2.7249	2.1597	1.0979	2.7754	3.8111	3.1246		1.7850	1.7850
H8	3.2585	2.1486	1.1029	4.0120	4.1755	2.5835	1.7850		1.7687
H9	3.2585	2.1486	1.1029	4.0120	4.1755	2.5835	1.7850	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.854	C1	C2	H6	114.889
C2	C1	Cl4	124.342	C2	C1	H5	123.775
C2	C3	H7	111.888	C2	C3	H8	110.686
C2	C3	H9	110.686	C3	C2	H6	117.257
Cl4	C1	H5	111.883	H7	C3	H8	108.396
H7	C3	H9	108.396	H8	C3	H9	106.605

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(Z))

using model chemistry: PBEPBE/6-311G**

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	-0.222
2	C	-0.107
3	C	-0.325
4	Cl	-0.067
5	H	0.174
6	H	0.125
7	H	0.147
8	H	0.138
9	H	0.138

	x	y	z	Total
	-1.763	0.378	0.000	1.804
CHELPG
AIM
ESP

	x	y	z
x	9.691	0.262	0.000
y	0.262	6.568	0.000
z	0.000	0.000	3.962

<r²>	121.705
(<r²>)^1/2	11.032

All results from a given calculation for C3H5Cl (1-chloro-1-propene(Z))

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(Z))