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	hartrees
Energy at 0K	-577.484420
Energy at 298.15K	-577.489438
Nuclear repulsion energy	143.502056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3105	9.25
2	A	3164	3043	4.96
3	A	3142	3021	6.90
4	A	3139	3018	0.87
5	A	3081	2963	12.93
6	A	1714	1648	2.48
7	A	1479	1422	6.83
8	A	1445	1389	7.46
9	A	1323	1272	1.05
10	A	1273	1224	29.17
11	A	1224	1177	0.95
12	A	1115	1073	1.07
13	A	1030	990	12.26
14	A	967	930	42.26
15	A	955	918	5.77
16	A	905	871	6.54
17	A	755	726	54.39
18	A	607	584	8.90
19	A	403	388	0.79
20	A	282	271	6.20
21	A	110	106	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.221	-0.179	-0.309
C2	1.126	-0.153	0.437
C3	-0.034	0.732	0.158
Cl4	-1.539	-0.232	-0.120
H5	2.322	0.439	-1.195
H6	3.059	-0.820	-0.061
H7	1.042	-0.789	1.313
H8	-0.262	1.381	1.003
H9	0.121	1.336	-0.732

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3256	2.4770	3.7654	1.0846	1.0829	2.0959	3.2128	2.6246
C2	1.3256		1.4851	2.7238	2.1074	2.1044	1.0855	2.1444	2.1435
C3	2.4770	1.4851		1.8088	2.7322	3.4671	2.1911	1.0893	1.0876
Cl4	3.7654	2.7238	1.8088		4.0630	4.6354	3.0036	2.3443	2.3644
H5	1.0846	2.1074	2.7322	4.0630		1.8472	3.0710	3.5198	2.4211
H6	1.0829	2.1044	3.4671	4.6354	1.8472		2.4408	4.1233	3.7054
H7	2.0959	1.0855	2.1911	3.0036	3.0710	2.4408		2.5501	3.0895
H8	3.2128	2.1444	1.0893	2.3443	3.5198	4.1233	2.5501		1.7773
H9	2.6246	2.1435	1.0876	2.3644	2.4211	3.7054	3.0895	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.498	C1	C2	H7	120.426
C2	C1	H5	121.622	C2	C1	H6	121.474
C2	C3	Cl4	111.184	C2	C3	H8	111.893
C2	C3	H9	111.923	C3	C2	H7	116.072
Cl4	C3	H8	105.269	Cl4	C3	H9	106.777
H5	C1	H6	116.904	H8	C3	H9	109.461

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

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	-0.247
2	C	-0.093
3	C	-0.087
4	Cl	-0.171
5	H	0.111
6	H	0.119
7	H	0.130
8	H	0.124
9	H	0.115

	x	y	z	Total
	1.766	0.950	0.323	2.031
CHELPG
AIM
ESP

	x	y	z
x	9.879	0.036	-0.718
y	0.036	5.726	-0.245
z	-0.718	-0.245	5.817

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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