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	hartrees
Energy at 0K	-574.748507
Energy at 298.15K	-574.753559
Nuclear repulsion energy	142.855050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3105	8.84
2	A	3212	3050	3.36
3	A	3187	3027	1.53
4	A	3180	3020	3.14
5	A	3125	2968	9.84
6	A	1733	1646	1.36
7	A	1538	1460	9.80
8	A	1505	1429	9.00
9	A	1367	1298	0.17
10	A	1324	1257	22.24
11	A	1271	1207	1.12
12	A	1149	1091	1.94
13	A	1053	1000	10.31
14	A	1000	950	65.05
15	A	961	912	9.78
16	A	929	882	5.62
17	A	752	714	65.12
18	A	604	573	12.16
19	A	420	399	1.38
20	A	296	281	6.22
21	A	106	101	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.215	-0.217	-0.304
C2	1.132	-0.107	0.460
C3	-0.030	0.762	0.108
Cl4	-1.539	-0.248	-0.105
H5	2.303	0.314	-1.247
H6	3.052	-0.841	-0.015
H7	1.050	-0.652	1.395
H8	-0.266	1.472	0.902
H9	0.129	1.292	-0.832

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3295	2.4834	3.7595	1.0858	1.0840	2.1056	3.2345	2.6282
C2	1.3295		1.4933	2.7341	2.1123	2.1100	1.0859	2.1549	2.1523
C3	2.4834	1.4933		1.8286	2.7351	3.4767	2.1966	1.0913	1.0903
Cl4	3.7595	2.7341	1.8286		4.0478	4.6305	3.0194	2.3652	2.3841
H5	1.0858	2.1123	2.7351	4.0478		1.8476	3.0799	3.5445	2.4204
H6	1.0840	2.1100	3.4767	4.6305	1.8476		2.4563	4.1480	3.7103
H7	2.1056	1.0859	2.1966	3.0194	3.0799	2.4563		2.5472	3.0966
H8	3.2345	2.1549	1.0913	2.3652	3.5445	4.1480	2.5472		1.7874
H9	2.6282	2.1523	1.0903	2.3841	2.4204	3.7103	3.0966	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.125	C1	C2	H7	120.989
C2	C1	H5	121.662	C2	C1	H6	121.582
C2	C3	Cl4	110.380	C2	C3	H8	112.034
C2	C3	H9	111.884	C3	C2	H7	115.885
Cl4	C3	H8	105.391	Cl4	C3	H9	106.787
H5	C1	H6	116.757	H8	C3	H9	110.035

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)

using model chemistry: mPW1PW91/3-21G*

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	-0.408
2	C	-0.192
3	C	-0.579
4	Cl	-0.060
5	H	0.218
6	H	0.227
7	H	0.242
8	H	0.280
9	H	0.272

	x	y	z	Total
	2.024	1.074	0.265	2.307
CHELPG
AIM
ESP

	x	y	z
x	8.337	-0.100	-0.876
y	-0.100	4.150	-0.390
z	-0.876	-0.390	4.622

<r²>	129.829
(<r²>)^1/2	11.394

All results from a given calculation for C3H5Cl (1-Propene, 3-chloro-)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)