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	hartrees
Energy at 0K	-577.406138
Energy at 298.15K	-577.410915
HF Energy	-577.406138
Nuclear repulsion energy	141.550185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3079	9.60
2	A'	3219	3049	5.54
3	A'	3162	2995	12.20
4	A'	3072	2910	18.95
5	A'	1751	1658	16.72
6	A'	1519	1438	10.08
7	A'	1442	1365	1.85
8	A'	1332	1261	4.59
9	A'	1284	1216	16.48
10	A'	1136	1076	0.59
11	A'	982	930	32.96
12	A'	820	776	38.25
13	A'	428	405	5.06
14	A'	258	244	0.75
15	A"	3138	2971	12.58
16	A"	1509	1429	7.58
17	A"	1079	1022	0.38
18	A"	987	935	48.28
19	A"	799	756	0.28
20	A"	238	225	0.16
21	A"	185	175	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.921	-0.503	0.000
C3	2.393	-0.217	0.000
Cl4	-1.709	0.123	0.000
H5	0.228	1.511	0.000
H6	0.604	-1.544	0.000
H7	2.590	0.859	0.000
H8	2.874	-0.654	0.881
H9	2.874	-0.654	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3263	2.4843	1.7403	1.0843	2.0846	2.6219	3.2026	3.2026
C2	1.3263		1.4994	2.7034	2.1301	1.0879	2.1539	2.1477	2.1477
C3	2.4843	1.4994		4.1159	2.7697	2.2271	1.0931	1.0952	1.0952
Cl4	1.7403	2.7034	4.1159		2.3836	2.8511	4.3616	4.7309	4.7309
H5	1.0843	2.1301	2.7697	2.3836		3.0782	2.4503	3.5303	3.5303
H6	2.0846	1.0879	2.2271	2.8511	3.0782		3.1168	2.5921	2.5921
H7	2.6219	2.1539	1.0931	4.3616	2.4503	3.1168		1.7733	1.7733
H8	3.2026	2.1477	1.0952	4.7309	3.5303	2.5921	1.7733		1.7629
H9	3.2026	2.1477	1.0952	4.7309	3.5303	2.5921	1.7733	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.977	C1	C2	H6	119.089
C2	C1	Cl4	123.102	C2	C1	H5	123.858
C2	C3	H7	111.404	C2	C3	H8	110.781
C2	C3	H9	110.781	C3	C2	H6	117.934
Cl4	C1	H5	113.040	H7	C3	H8	108.266
H7	C3	H9	108.266	H8	C3	H9	107.194

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

using model chemistry: M06-2X/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	-0.292
2	C	-0.081
3	C	-0.527
4	Cl	-0.027
5	H	0.205
6	H	0.183
7	H	0.174
8	H	0.183
9	H	0.183

	x	y	z	Total
	2.079	0.040	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	9.298	-0.877	0.000
y	-0.877	5.616	0.000
z	0.000	0.000	3.537

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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