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	hartrees
Energy at 0K	-577.129279
Energy at 298.15K	-577.134177
Nuclear repulsion energy	141.975528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3136	12.27
2	A	3112	3068	7.25
3	A	3095	3051	9.12
4	A	3085	3041	1.95
5	A	3024	2981	15.13
6	A	1679	1655	0.88
7	A	1463	1442	5.00
8	A	1421	1401	6.59
9	A	1296	1277	2.56
10	A	1256	1238	34.59
11	A	1202	1185	1.81
12	A	1098	1083	1.13
13	A	994	980	13.80
14	A	937	923	7.72
15	A	912	899	35.91
16	A	886	873	7.08
17	A	721	711	58.99
18	A	584	575	11.49
19	A	393	388	1.01
20	A	275	271	7.37
21	A	110	108	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	2.238	-0.200	-0.312
C2	1.139	-0.128	0.454
C3	-0.029	0.745	0.134
Cl4	-1.555	-0.241	-0.113
H5	2.328	0.372	-1.243
H6	3.091	-0.827	-0.035
H7	1.064	-0.717	1.377
H8	-0.268	1.438	0.957
H9	0.128	1.320	-0.791

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3423	2.4969	3.7986	1.0962	1.0943	2.1212	3.2517	2.6443
C2	1.3423		1.4930	2.7548	2.1322	2.1309	1.0971	2.1643	2.1607
C3	2.4969	1.4930		1.8329	2.7558	3.4983	2.2084	1.1018	1.1004
Cl4	3.7986	2.7548	1.8329		4.0901	4.6835	3.0507	2.3705	2.3930
H5	1.0962	2.1322	2.7558	4.0901		1.8650	3.1062	3.5660	2.4381
H6	1.0943	2.1309	3.4983	4.6835	1.8650		2.4731	4.1712	3.7364
H7	2.1212	1.0971	2.2084	3.0507	3.1062	2.4731		2.5679	3.1184
H8	3.2517	2.1643	1.1018	2.3705	3.5660	4.1712	2.5679		1.7958
H9	2.6443	2.1607	1.1004	2.3930	2.4381	3.7364	3.1184	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.350	C1	C2	H7	120.482
C2	C1	H5	121.619	C2	C1	H6	121.650
C2	C3	Cl4	111.438	C2	C3	H8	112.162
C2	C3	H9	111.952	C3	C2	H7	116.162
Cl4	C3	H8	105.005	Cl4	C3	H9	106.652
H5	C1	H6	116.730	H8	C3	H9	109.260

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

using model chemistry: PBEPBE/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	-0.342
2	C	-0.031
3	C	-0.457
4	Cl	-0.078
5	H	0.157
6	H	0.164
7	H	0.161
8	H	0.216
9	H	0.208

	x	y	z	Total
	1.953	1.003	0.321	2.219
CHELPG
AIM
ESP

	x	y	z
x	9.120	-0.147	-0.809
y	-0.147	4.651	-0.422
z	-0.809	-0.422	5.030

<r²>	131.546
(<r²>)^1/2	11.469

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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