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	hartrees
Energy at 0K	-577.408466
Energy at 298.15K	-577.413326
Nuclear repulsion energy	145.481726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3110	8.59
2	A'	3177	3039	12.47
3	A'	3162	3025	1.72
4	A'	3053	2921	19.46
5	A'	1730	1655	19.66
6	A'	1507	1442	4.31
7	A'	1438	1375	4.48
8	A'	1366	1307	35.41
9	A'	1270	1215	1.34
10	A'	1107	1059	0.95
11	A'	954	913	22.68
12	A'	768	735	50.58
13	A'	569	544	1.21
14	A'	224	215	1.11
15	A"	3109	2974	16.15
16	A"	1509	1443	8.73
17	A"	1069	1023	0.21
18	A"	950	909	1.04
19	A"	715	684	50.71
20	A"	406	388	2.40
21	A"	118	113	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.914	0.000
C2	-1.239	0.427	0.000
C3	-1.661	-1.006	0.000
Cl4	1.445	-0.060	0.000
H5	0.221	1.975	0.000
H6	-2.031	1.176	0.000
H7	-0.803	-1.682	0.000
H8	-2.277	-1.227	0.881
H9	-2.277	-1.227	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3316	2.5386	1.7430	1.0841	2.0479	2.7180	3.2474	3.2474
C2	1.3316		1.4931	2.7281	2.1288	1.0902	2.1536	2.1420	2.1420
C3	2.5386	1.4931		3.2468	3.5256	2.2126	1.0925	1.0976	1.0976
Cl4	1.7430	2.7281	3.2468		2.3753	3.6895	2.7725	3.9988	3.9988
H5	1.0841	2.1288	3.5256	2.3753		2.3902	3.7986	4.1561	4.1561
H6	2.0479	1.0902	2.2126	3.6895	2.3902		3.1108	2.5712	2.5712
H7	2.7180	2.1536	1.0925	2.7725	3.7986	3.1108		1.7761	1.7761
H8	3.2474	2.1420	1.0976	3.9988	4.1561	2.5712	1.7761		1.7622
H9	3.2474	2.1420	1.0976	3.9988	4.1561	2.5712	1.7761	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.889	C1	C2	H6	115.110
C2	C1	Cl4	124.528	C2	C1	H5	123.259
C2	C3	H7	111.866	C2	C3	H8	110.618
C2	C3	H9	110.618	C3	C2	H6	117.001
Cl4	C1	H5	112.213	H7	C3	H8	108.384
H7	C3	H9	108.384	H8	C3	H9	106.797

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

using model chemistry: B3PW91/6-31G*

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	-0.306
2	C	-0.079
3	C	-0.561
4	Cl	-0.022
5	H	0.211
6	H	0.177
7	H	0.204
8	H	0.188
9	H	0.188

	x	y	z	Total
	-1.754	0.466	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	8.806	0.285	0.000
y	0.285	5.901	0.000
z	0.000	0.000	3.520

<r²>	120.453
(<r²>)^1/2	10.975

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

using model chemistry: B3PW91/6-31G*

States and conformations

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