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	hartrees
Energy at 0K	-577.457790
Energy at 298.15K	-577.462573
Nuclear repulsion energy	141.506565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3089	12.58
2	A'	3170	3051	10.46
3	A'	3119	3003	17.54
4	A'	3032	2919	29.04
5	A'	1715	1651	17.71
6	A'	1500	1444	13.52
7	A'	1422	1369	2.25
8	A'	1328	1278	3.73
9	A'	1282	1234	14.75
10	A'	1123	1081	1.04
11	A'	972	936	38.52
12	A'	807	777	43.45
13	A'	425	409	5.15
14	A'	257	247	0.72
15	A"	3086	2971	19.92
16	A"	1491	1435	10.59
17	A"	1065	1025	0.14
18	A"	961	925	61.46
19	A"	773	744	1.43
20	A"	235	226	0.58
21	A"	199	192	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	0.924	-0.498	0.000
C3	2.393	-0.221	0.000
Cl4	-1.711	0.124	0.000
H5	0.218	1.513	0.000
H6	0.610	-1.540	0.000
H7	2.608	0.851	0.000
H8	2.875	-0.662	0.879
H9	2.875	-0.662	-0.879

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3255	2.4856	1.7422	1.0838	2.0827	2.6382	3.2059	3.2059
C2	1.3255		1.4947	2.7078	2.1323	1.0879	2.1574	2.1457	2.1457
C3	2.4856	1.4947		4.1184	2.7818	2.2184	1.0925	1.0955	1.0955
Cl4	1.7422	2.7078	4.1184		2.3772	2.8553	4.3796	4.7350	4.7350
H5	1.0838	2.1323	2.7818	2.3772		3.0782	2.4803	3.5449	3.5449
H6	2.0827	1.0879	2.2184	2.8553	3.0782		3.1157	2.5835	2.5835
H7	2.6382	2.1574	1.0925	4.3796	2.4803	3.1157		1.7700	1.7700
H8	3.2059	2.1457	1.0955	4.7350	3.5449	2.5835	1.7700		1.7584
H9	3.2059	2.1457	1.0955	4.7350	3.5449	2.5835	1.7700	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.496	C1	C2	H6	118.970
C2	C1	Cl4	123.366	C2	C1	H5	124.202
C2	C3	H7	112.057	C2	C3	H8	110.925
C2	C3	H9	110.925	C3	C2	H6	117.534
Cl4	C1	H5	112.432	H7	C3	H8	107.987
H7	C3	H9	107.987	H8	C3	H9	106.745

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

using model chemistry: B3PW91/6-311G*

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	-0.322
2	C	-0.139
3	C	-0.684
4	Cl	-0.055
5	H	0.263
6	H	0.230
7	H	0.231
8	H	0.238
9	H	0.238

	x	y	z	Total
	2.113	0.003	0.000	2.113
CHELPG
AIM
ESP

	x	y	z
x	10.075	-0.914	0.000
y	-0.914	5.797	0.000
z	0.000	0.000	3.795

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G*

States and conformations

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