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	hartrees
Energy at 0K	-571.065862
Energy at 298.15K	-571.070404
Nuclear repulsion energy	138.592127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3110	0.46
2	A'	3462	3089	2.49
3	A'	3447	3076	24.29
4	A'	3301	2945	0.18
5	A'	1829	1632	13.85
6	A'	1668	1488	5.90
7	A'	1564	1396	2.60
8	A'	1383	1234	1.17
9	A'	1339	1195	22.71
10	A'	1181	1054	1.36
11	A'	1035	923	17.81
12	A'	869	776	25.43
13	A'	432	385	4.02
14	A'	254	226	0.72
15	A"	3448	3077	0.03
16	A"	1661	1483	5.22
17	A"	1148	1025	0.62
18	A"	1031	920	31.08
19	A"	787	702	0.00
20	A"	233	208	0.01
21	A"	175	156	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.467	0.000
C2	0.959	-0.467	0.000
C3	2.452	-0.127	0.000
Cl4	-1.755	0.053	0.000
H5	0.180	1.552	0.000
H6	0.691	-1.534	0.000
H7	2.611	0.961	0.000
H8	2.942	-0.557	0.891
H9	2.942	-0.557	-0.891

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3389	2.5232	1.8033	1.0998	2.1167	2.6572	3.2401	3.2401
C2	1.3389		1.5309	2.7636	2.1639	1.1002	2.1832	2.1755	2.1755
C3	2.5232	1.5309		4.2110	2.8252	2.2540	1.1001	1.1037	1.1037
Cl4	1.8033	2.7636	4.2110		2.4482	2.9150	4.4594	4.8195	4.8195
H5	1.0998	2.1639	2.8252	2.4482		3.1277	2.5014	3.5873	3.5873
H6	2.1167	1.1002	2.2540	2.9150	3.1277		3.1483	2.6108	2.6108
H7	2.6572	2.1832	1.1001	4.4594	2.5014	3.1483		1.7911	1.7911
H8	3.2401	2.1755	1.1037	4.8195	3.5873	2.6108	1.7911		1.7818
H9	3.2401	2.1755	1.1037	4.8195	3.5873	2.6108	1.7911	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.961	C1	C2	H6	120.093
C2	C1	Cl4	122.479	C2	C1	H5	124.797
C2	C3	H7	111.105	C2	C3	H8	110.275
C2	C3	H9	110.275	C3	C2	H6	116.946
Cl4	C1	H5	112.724	H7	C3	H8	108.728
H7	C3	H9	108.728	H8	C3	H9	107.641

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

using model chemistry: B3LYP/STO-3G

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	-0.055
2	C	-0.063
3	C	-0.220
4	Cl	-0.128
5	H	0.106
6	H	0.095
7	H	0.086
8	H	0.090
9	H	0.090

	x	y	z	Total
	2.369	0.192	0.000	2.377
CHELPG
AIM
ESP

	x	y	z
x	5.836	-0.546	0.000
y	-0.546	2.888	0.000
z	0.000	0.000	1.263

<r²>	147.628
(<r²>)^1/2	12.150

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

using model chemistry: B3LYP/STO-3G

States and conformations

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