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	hartrees
Energy at 0K	-577.489381
Energy at 298.15K	-577.494260
Nuclear repulsion energy	146.121888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3097	6.89
2	A'	3151	3030	9.09
3	A'	3134	3014	2.10
4	A'	3032	2916	18.13
5	A'	1708	1642	20.57
6	A'	1474	1417	5.16
7	A'	1408	1354	5.63
8	A'	1348	1296	32.94
9	A'	1252	1204	0.34
10	A'	1093	1051	0.94
11	A'	944	908	23.33
12	A'	762	733	47.69
13	A'	566	544	1.11
14	A'	221	212	1.17
15	A"	3082	2964	12.81
16	A"	1477	1420	7.20
17	A"	1058	1017	1.08
18	A"	956	920	0.48
19	A"	711	684	47.81
20	A"	411	395	2.22
21	A"	118	113	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.912	0.000
C2	-1.233	0.429	0.000
C3	-1.651	-0.999	0.000
Cl4	1.437	-0.064	0.000
H5	0.222	1.969	0.000
H6	-2.022	1.176	0.000
H7	-0.795	-1.671	0.000
H8	-2.265	-1.220	0.877
H9	-2.265	-1.220	-0.877

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3247	2.5258	1.7374	1.0801	2.0391	2.7027	3.2324	3.2324
C2	1.3247		1.4876	2.7155	2.1191	1.0867	2.1449	2.1339	2.1339
C3	2.5258	1.4876		3.2268	3.5099	2.2066	1.0884	1.0935	1.0935
Cl4	1.7374	2.7155	3.2268		2.3691	3.6748	2.7504	3.9768	3.9768
H5	1.0801	2.1191	3.5099	2.3691		2.3797	3.7796	4.1385	4.1385
H6	2.0391	1.0867	2.2066	3.6748	2.3797		3.1003	2.5635	2.5635
H7	2.7027	2.1449	1.0884	2.7504	3.7796	3.1003		1.7706	1.7706
H8	3.2324	2.1339	1.0935	3.9768	4.1385	2.5635	1.7706		1.7547
H9	3.2324	2.1339	1.0935	3.9768	4.1385	2.5635	1.7706	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.726	C1	C2	H6	115.127
C2	C1	Cl4	124.402	C2	C1	H5	123.248
C2	C3	H7	111.805	C2	C3	H8	110.598
C2	C3	H9	110.598	C3	C2	H6	117.147
Cl4	C1	H5	112.349	H7	C3	H8	108.483
H7	C3	H9	108.483	H8	C3	H9	106.704

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	-0.091
2	C	-0.124
3	C	-0.233
4	Cl	-0.117
5	H	0.134
6	H	0.129
7	H	0.103
8	H	0.099
9	H	0.099

	x	y	z	Total
	-1.638	0.399	0.000	1.686
CHELPG
AIM
ESP

	x	y	z
x	9.723	0.385	0.000
y	0.385	6.890	0.000
z	0.000	0.000	4.732

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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