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	hartrees
Energy at 0K	-577.142453
Energy at 298.15K	-577.147229
Nuclear repulsion energy	144.758469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3124	7.81
2	A'	3099	3056	10.67
3	A'	3085	3042	1.81
4	A'	2978	2938	18.11
5	A'	1667	1645	21.69
6	A'	1445	1425	3.40
7	A'	1374	1355	5.06
8	A'	1309	1291	34.02
9	A'	1222	1205	1.44
10	A'	1066	1051	1.23
11	A'	927	915	22.98
12	A'	743	733	51.57
13	A'	552	544	1.33
14	A'	218	215	1.21
15	A"	3035	2994	13.95
16	A"	1447	1427	7.71
17	A"	1023	1009	0.13
18	A"	900	888	0.87
19	A"	685	675	46.78
20	A"	392	387	2.46
21	A"	122	120	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.921	0.000
C2	-1.248	0.429	0.000
C3	-1.666	-1.008	0.000
Cl4	1.451	-0.063	0.000
H5	0.227	1.989	0.000
H6	-2.044	1.185	0.000
H7	-0.798	-1.684	0.000
H8	-2.285	-1.236	0.885
H9	-2.285	-1.236	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3413	2.5488	1.7532	1.0914	2.0606	2.7244	3.2647	3.2647
C2	1.3413		1.4966	2.7430	2.1464	1.0976	2.1599	2.1521	2.1521
C3	2.5488	1.4966		3.2566	3.5443	2.2250	1.0994	1.1043	1.1043
Cl4	1.7532	2.7430	3.2566		2.3893	3.7105	2.7721	4.0145	4.0145
H5	1.0914	2.1464	3.5443	2.3893		2.4086	3.8128	4.1822	4.1822
H6	2.0606	1.0976	2.2250	3.7105	2.4086		3.1270	2.5885	2.5885
H7	2.7244	2.1599	1.0994	2.7721	3.8128	3.1270		1.7875	1.7875
H8	3.2647	2.1521	1.1043	4.0145	4.1822	2.5885	1.7875		1.7707
H9	3.2647	2.1521	1.1043	4.0145	4.1822	2.5885	1.7875	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.747	C1	C2	H6	114.960
C2	C1	Cl4	124.315	C2	C1	H5	123.517
C2	C3	H7	111.698	C2	C3	H8	110.770
C2	C3	H9	110.770	C3	C2	H6	117.293
Cl4	C1	H5	112.167	H7	C3	H8	108.417
H7	C3	H9	108.417	H8	C3	H9	106.588

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

using model chemistry: PBEPBE/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	-0.251
2	C	-0.031
3	C	-0.409
4	Cl	-0.018
5	H	0.155
6	H	0.119
7	H	0.151
8	H	0.142
9	H	0.142

	x	y	z	Total
	-1.688	0.411	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	9.097	0.306	0.000
y	0.306	6.171	0.000
z	0.000	0.000	3.617

<r²>	121.378
(<r²>)^1/2	11.017

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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