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	hartrees
Energy at 0K	-577.423848
Energy at 298.15K	-577.428522
Nuclear repulsion energy	139.724366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3114	11.42
2	A'	3099	3075	10.15
3	A'	3043	3019	17.54
4	A'	2956	2933	29.55
5	A'	1646	1634	17.80
6	A'	1464	1453	7.66
7	A'	1387	1377	1.78
8	A'	1289	1279	2.69
9	A'	1242	1233	21.21
10	A'	1082	1074	1.45
11	A'	937	930	30.64
12	A'	763	757	44.60
13	A'	406	403	6.72
14	A'	249	247	0.67
15	A"	3002	2979	22.05
16	A"	1455	1444	5.48
17	A"	1033	1025	0.03
18	A"	931	924	39.69
19	A"	735	730	1.16
20	A"	228	226	0.05
21	A"	199	198	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.456	0.000
C2	0.945	-0.494	0.000
C3	2.425	-0.190	0.000
Cl4	-1.737	0.103	0.000
H5	0.204	1.528	0.000
H6	0.646	-1.547	0.000
H7	2.623	0.893	0.000
H8	2.918	-0.628	0.886
H9	2.918	-0.628	-0.886

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3405	2.5099	1.7728	1.0911	2.1050	2.6588	3.2367	3.2367
C2	1.3405		1.5106	2.7482	2.1539	1.0949	2.1761	2.1667	2.1667
C3	2.5099	1.5106		4.1727	2.8085	2.2375	1.1007	1.1042	1.1042
Cl4	1.7728	2.7482	4.1727		2.4084	2.8985	4.4309	4.7949	4.7949
H5	1.0911	2.1539	2.8085	2.4084		3.1069	2.5010	3.5779	3.5779
H6	2.1050	1.0949	2.2375	2.8985	3.1069		3.1399	2.6062	2.6062
H7	2.6588	2.1761	1.1007	4.4309	2.5010	3.1399		1.7842	1.7842
H8	3.2367	2.1667	1.1042	4.7949	3.5779	2.6062	1.7842		1.7717
H9	3.2367	2.1667	1.1042	4.7949	3.5779	2.6062	1.7842	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.257	C1	C2	H6	119.272
C2	C1	Cl4	123.347	C2	C1	H5	124.376
C2	C3	H7	111.937	C2	C3	H8	110.961
C2	C3	H9	110.961	C3	C2	H6	117.470
Cl4	C1	H5	112.277	H7	C3	H8	108.042
H7	C3	H9	108.042	H8	C3	H9	106.688

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

using model chemistry: BLYP/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	-0.193
2	C	0.016
3	C	-0.320
4	Cl	-0.042
5	H	0.119
6	H	0.089
7	H	0.103
8	H	0.114
9	H	0.114

	x	y	z	Total
	2.061	0.062	0.000	2.062
CHELPG
AIM
ESP

	x	y	z
x	10.003	-0.846	0.000
y	-0.846	5.735	0.000
z	0.000	0.000	3.621

<r²>	146.747
(<r²>)^1/2	12.114

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

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

States and conformations

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