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	hartrees
Energy at 0K	-577.431679
Energy at 298.15K	-577.436341
Nuclear repulsion energy	139.570944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3118	10.69
2	A'	3093	3077	9.89
3	A'	3034	3018	18.66
4	A'	2951	2935	33.05
5	A'	1631	1622	19.00
6	A'	1454	1446	11.52
7	A'	1379	1372	1.32
8	A'	1284	1278	2.67
9	A'	1239	1232	20.64
10	A'	1076	1071	1.22
11	A'	932	927	33.56
12	A'	759	755	48.61
13	A'	404	402	6.67
14	A'	249	247	0.60
15	A"	2996	2980	17.96
16	A"	1446	1438	8.26
17	A"	1030	1024	0.55
18	A"	920	915	53.01
19	A"	738	734	1.73
20	A"	227	225	0.40
21	A"	196	195	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.457	0.000
C2	0.946	-0.496	0.000
C3	2.429	-0.196	0.000
Cl4	-1.739	0.106	0.000
H5	0.204	1.530	0.000
H6	0.644	-1.549	0.000
H7	2.629	0.887	0.000
H8	2.919	-0.635	0.887
H9	2.919	-0.635	-0.887

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3428	2.5148	1.7741	1.0916	2.1070	2.6640	3.2402	3.2402
C2	1.3428		1.5126	2.7516	2.1570	1.0955	2.1783	2.1674	2.1674
C3	2.5148	1.5126		4.1785	2.8153	2.2393	1.1013	1.1045	1.1045
Cl4	1.7741	2.7516	4.1785		2.4087	2.9016	4.4373	4.7990	4.7990
H5	1.0916	2.1570	2.8153	2.4087		3.1098	2.5087	3.5837	3.5837
H6	2.1070	1.0955	2.2393	2.9016	3.1098		3.1422	2.6065	2.6065
H7	2.6640	2.1783	1.1013	4.4373	2.5087	3.1422		1.7856	1.7856
H8	3.2402	2.1674	1.1045	4.7990	3.5837	2.6065	1.7856		1.7737
H9	3.2402	2.1674	1.1045	4.7990	3.5837	2.6065	1.7856	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.351	C1	C2	H6	119.226
C2	C1	Cl4	123.373	C2	C1	H5	124.440
C2	C3	H7	111.926	C2	C3	H8	110.856
C2	C3	H9	110.856	C3	C2	H6	117.423
Cl4	C1	H5	112.187	H7	C3	H8	108.091
H7	C3	H9	108.091	H8	C3	H9	106.825

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))

using model chemistry: BLYP/6-31+G**

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	-0.327
2	C	0.265
3	C	-0.738
4	Cl	0.028
5	H	0.161
6	H	0.136
7	H	0.150
8	H	0.162
9	H	0.162

	x	y	z	Total
	2.120	0.047	0.000	2.120
CHELPG
AIM
ESP

	x	y	z
x	11.034	-0.988	0.000
y	-0.988	6.690	0.000
z	0.000	0.000	5.207

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H5Cl (1-chloro-1-propene(E))

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))