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	hartrees
Energy at 0K	-577.403198
Energy at 298.15K	-577.408190
Nuclear repulsion energy	142.887059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3118	12.19
2	A	3193	3055	6.97
3	A	3172	3035	10.22
4	A	3167	3030	0.70
5	A	3104	2970	15.83
6	A	1736	1661	0.96
7	A	1508	1442	5.31
8	A	1466	1402	7.56
9	A	1336	1279	4.60
10	A	1304	1247	35.35
11	A	1241	1187	1.23
12	A	1133	1084	1.25
13	A	1031	987	14.15
14	A	962	920	7.12
15	A	959	917	41.56
16	A	915	875	6.97
17	A	755	722	60.94
18	A	606	579	9.74
19	A	404	386	0.92
20	A	284	272	6.48
21	A	109	105	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.231	-0.182	-0.312
C2	1.133	-0.149	0.442
C3	-0.034	0.732	0.155
Cl4	-1.547	-0.233	-0.119
H5	2.328	0.424	-1.210
H6	3.076	-0.816	-0.057
H7	1.054	-0.773	1.331
H8	-0.262	1.394	0.995
H9	0.123	1.334	-0.742

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3326	2.4868	3.7828	1.0882	1.0865	2.1054	3.2258	2.6320
C2	1.3326		1.4901	2.7389	2.1184	2.1146	1.0890	2.1520	2.1500
C3	2.4868	1.4901		1.8153	2.7454	3.4806	2.1987	1.0935	1.0920
Cl4	3.7828	2.7389	1.8153		4.0787	4.6597	3.0265	2.3541	2.3736
H5	1.0882	2.1184	2.7454	4.0787		1.8510	3.0844	3.5368	2.4305
H6	1.0865	2.1146	3.4806	4.6597	1.8510		2.4531	4.1393	3.7164
H7	2.1054	1.0890	2.1987	3.0265	3.0844	2.4531		2.5580	3.0997
H8	3.2258	2.1520	1.0935	2.3541	3.5368	4.1393	2.5580		1.7806
H9	2.6320	2.1500	1.0920	2.3736	2.4305	3.7164	3.0997	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.433	C1	C2	H7	120.451
C2	C1	H5	121.781	C2	C1	H6	121.552
C2	C3	Cl4	111.535	C2	C3	H8	111.893
C2	C3	H9	111.822	C3	C2	H7	116.110
Cl4	C3	H8	105.343	Cl4	C3	H9	106.804
H5	C1	H6	116.668	H8	C3	H9	109.116

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

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	-0.371
2	C	-0.060
3	C	-0.472
4	Cl	-0.079
5	H	0.172
6	H	0.179
7	H	0.182
8	H	0.227
9	H	0.221

	x	y	z	Total
	1.968	1.015	0.350	2.241
CHELPG
AIM
ESP

	x	y	z
x	8.787	-0.048	-0.845
y	-0.048	4.581	-0.424
z	-0.845	-0.424	4.888

<r²>	130.298
(<r²>)^1/2	11.415

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

using model chemistry: B3PW91/6-31G*

States and conformations

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