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	hartrees
Energy at 0K	-577.440678
Energy at 298.15K	-577.445363
HF Energy	-577.440678
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3103	13.15
2	A'	3130	3068	12.78
3	A'	3070	3010	19.83
4	A'	2977	2919	35.34
5	A'	1671	1638	18.37
6	A'	1488	1459	8.81
7	A'	1411	1383	1.62
8	A'	1308	1282	3.47
9	A'	1264	1239	18.88
10	A'	1103	1081	1.46
11	A'	953	934	33.07
12	A'	779	763	46.40
13	A'	414	406	6.64
14	A'	253	248	0.68
15	A"	3031	2972	24.62
16	A"	1478	1449	6.45
17	A"	1047	1026	0.00
18	A"	936	918	45.45
19	A"	737	722	1.09
20	A"	227	222	0.16
21	A"	194	190	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	0.932	-0.506	0.000
C3	2.408	-0.216	0.000
Cl4	-1.723	0.123	0.000
H5	0.221	1.520	0.000
H6	0.622	-1.553	0.000
H7	2.611	0.864	0.000
H8	2.895	-0.656	0.885
H9	2.895	-0.656	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3378	2.4992	1.7542	1.0892	2.1006	2.6435	3.2245	3.2245
C2	1.3378		1.5035	2.7285	2.1471	1.0924	2.1667	2.1583	2.1583
C3	2.4992	1.5035		4.1444	2.7921	2.2312	1.0989	1.1022	1.1022
Cl4	1.7542	2.7285	4.1444		2.3941	2.8816	4.3971	4.7660	4.7660
H5	1.0892	2.1471	2.7921	2.3941		3.0991	2.4788	3.5596	3.5596
H6	2.1006	1.0924	2.2312	2.8816	3.0991		3.1306	2.5993	2.5993
H7	2.6435	2.1667	1.0989	4.3971	2.4788	3.1306		1.7818	1.7818
H8	3.2245	2.1583	1.1022	4.7660	3.5596	2.5993	1.7818		1.7702
H9	3.2245	2.1583	1.1022	4.7660	3.5596	2.5993	1.7818	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.508	C1	C2	H6	118.969
C2	C1	Cl4	122.781	C2	C1	H5	123.318
C2	C3	H7	111.978	C2	C3	H8	111.296
C2	C3	H9	111.296	C3	C2	H6	117.524
Cl4	C1	H5	113.902	H7	C3	H8	107.772
H7	C3	H9	107.772	H8	C3	H9	106.473

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

using model chemistry: B97D3/6-31G*

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	-0.269
2	C	-0.047
3	C	-0.501
4	Cl	-0.030
5	H	0.184
6	H	0.158
7	H	0.163
8	H	0.170
9	H	0.170

	x	y	z	Total
	2.033	0.037	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	9.807	-0.900	0.000
y	-0.900	5.670	0.000
z	0.000	0.000	3.567

<r²>	144.942
(<r²>)^1/2	12.039

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

using model chemistry: B97D3/6-31G*

States and conformations

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