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	hartrees
Energy at 0K	-577.483464
Energy at 298.15K	-577.488479
Nuclear repulsion energy	143.245323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3119	9.95
2	A	3210	3054	5.87
3	A	3185	3031	7.77
4	A	3182	3028	0.84
5	A	3117	2966	14.72
6	A	1747	1662	1.05
7	A	1499	1426	5.92
8	A	1460	1389	7.97
9	A	1335	1270	3.56
10	A	1298	1235	34.35
11	A	1240	1180	1.01
12	A	1133	1078	1.29
13	A	1037	987	13.20
14	A	969	922	41.22
15	A	965	918	7.27
16	A	913	869	6.92
17	A	764	727	59.90
18	A	611	582	9.16
19	A	405	386	0.86
20	A	285	271	6.18
21	A	108	103	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.226	-0.178	-0.312
C2	1.130	-0.154	0.440
C3	-0.036	0.729	0.160
Cl4	-1.543	-0.232	-0.121
H5	2.322	0.439	-1.201
H6	3.069	-0.813	-0.064
H7	1.050	-0.787	1.319
H8	-0.262	1.382	1.004
H9	0.123	1.336	-0.731

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3299	2.4820	3.7740	1.0859	1.0841	2.1013	3.2180	2.6256
C2	1.3299		1.4881	2.7314	2.1128	2.1094	1.0869	2.1479	2.1459
C3	2.4820	1.4881		1.8089	2.7372	3.4735	2.1958	1.0913	1.0898
Cl4	3.7740	2.7314	1.8089		4.0679	4.6484	3.0176	2.3475	2.3670
H5	1.0859	2.1128	2.7372	4.0679		1.8488	3.0774	3.5249	2.4213
H6	1.0841	2.1094	3.4735	4.6484	1.8488		2.4472	4.1295	3.7076
H7	2.1013	1.0869	2.1958	3.0176	3.0774	2.4472		2.5550	3.0942
H8	3.2180	2.1479	1.0913	2.3475	3.5249	4.1295	2.5550		1.7775
H9	2.6256	2.1459	1.0898	2.3670	2.4213	3.7076	3.0942	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.373	C1	C2	H7	120.465
C2	C1	H5	121.661	C2	C1	H6	121.486
C2	C3	Cl4	111.509	C2	C3	H8	111.837
C2	C3	H9	111.765	C3	C2	H7	116.156
Cl4	C3	H8	105.394	Cl4	C3	H9	106.852
H5	C1	H6	116.852	H8	C3	H9	109.166

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

using model chemistry: mPW1PW91/6-31G**

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	-0.284
2	C	-0.046
3	C	-0.395
4	Cl	-0.078
5	H	0.134
6	H	0.142
7	H	0.147
8	H	0.195
9	H	0.186

	x	y	z	Total
	1.948	1.013	0.352	2.224
CHELPG
AIM
ESP

	x	y	z
x	8.760	-0.028	-0.849
y	-0.028	4.620	-0.420
z	-0.849	-0.420	4.905

<r²>	129.739
(<r²>)^1/2	11.390

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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