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	hartrees
Energy at 0K	-569.659788
Energy at 298.15K	-569.664887
Nuclear repulsion energy	142.748302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3113	0.62
2	A	3741	3054	1.59
3	A	3726	3042	5.91
4	A	3655	2984	39.24
5	A	3610	2948	0.54
6	A	2055	1678	0.92
7	A	1769	1445	1.42
8	A	1707	1394	3.57
9	A	1548	1264	14.54
10	A	1509	1232	39.94
11	A	1420	1160	1.20
12	A	1287	1051	0.64
13	A	1232	1006	4.24
14	A	1170	955	15.32
15	A	1098	897	10.71
16	A	1039	849	3.89
17	A	947	773	39.20
18	A	721	589	4.11
19	A	452	369	0.61
20	A	314	256	4.80
21	A	99	81	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	2.200	-0.260	-0.290
C2	1.159	-0.037	0.472
C3	-0.045	0.777	0.031
Cl4	-1.537	-0.266	-0.077
H5	2.269	0.124	-1.300
H6	3.046	-0.837	0.057
H7	1.106	-0.433	1.479
H8	-0.277	1.568	0.747
H9	0.109	1.215	-0.955

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3095	2.4931	3.7433	1.0824	1.0819	2.0879	3.2483	2.6437
C2	1.3095		1.5183	2.7610	2.0974	2.0918	1.0837	2.1709	2.1694
C3	2.4931	1.5183		1.8240	2.7478	3.4871	2.2103	1.0915	1.0898
Cl4	3.7433	2.7610	1.8240		4.0170	4.6213	3.0719	2.3721	2.3822
H5	1.0824	2.0974	2.7478	4.0170		1.8356	3.0641	3.5715	2.4445
H6	1.0819	2.0918	3.4871	4.6213	1.8356		2.4398	4.1599	3.7234
H7	2.0879	1.0837	2.2103	3.0719	3.0641	2.4398		2.5405	3.1043
H8	3.2483	2.1709	1.0915	2.3721	3.5715	4.1599	2.5405		1.7797
H9	2.6437	2.1694	1.0898	2.3822	2.4445	3.7234	3.1043	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.514	C1	C2	H7	121.190
C2	C1	H5	122.248	C2	C1	H6	121.729
C2	C3	Cl4	111.066	C2	C3	H8	111.532
C2	C3	H9	111.515	C3	C2	H7	115.296
Cl4	C3	H8	106.167	Cl4	C3	H9	106.968
H5	C1	H6	116.022	H8	C3	H9	109.352

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

using model chemistry: HF/STO-3G

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	-0.120
2	C	-0.048
3	C	-0.058
4	Cl	-0.189
5	H	0.070
6	H	0.074
7	H	0.075
8	H	0.099
9	H	0.097

	x	y	z	Total
	2.218	1.274	0.146	2.562
CHELPG
AIM
ESP

	x	y	z
x	4.892	-0.003	-0.753
y	-0.003	2.003	-0.132
z	-0.753	-0.132	2.564

<r²>	129.036
(<r²>)^1/2	11.359

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

using model chemistry: HF/STO-3G

States and conformations

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