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	hartrees
Energy at 0K	-577.538810
Energy at 298.15K	-577.543693
Nuclear repulsion energy	145.969187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3106	7.91
2	A'	3174	3036	9.72
3	A'	3157	3020	2.93
4	A'	3052	2920	17.98
5	A'	1727	1652	21.53
6	A'	1483	1419	6.34
7	A'	1417	1355	5.49
8	A'	1354	1296	34.87
9	A'	1261	1206	0.81
10	A'	1102	1054	1.99
11	A'	952	911	23.95
12	A'	767	734	55.36
13	A'	569	545	1.19
14	A'	224	215	0.83
15	A"	3107	2972	15.05
16	A"	1486	1422	10.48
17	A"	1062	1016	0.68
18	A"	962	920	1.23
19	A"	717	686	60.61
20	A"	410	392	2.09
21	A"	113	108	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.913	0.000
C2	-1.234	0.430	0.000
C3	-1.655	-0.998	0.000
Cl4	1.439	-0.065	0.000
H5	0.227	1.969	0.000
H6	-2.021	1.179	0.000
H7	-0.801	-1.674	0.000
H8	-2.269	-1.217	0.878
H9	-2.269	-1.217	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3253	2.5282	1.7401	1.0801	2.0387	2.7082	3.2336	3.2336
C2	1.3253		1.4887	2.7188	2.1219	1.0870	2.1478	2.1339	2.1339
C3	2.5282	1.4887		3.2322	3.5135	2.2081	1.0889	1.0938	1.0938
Cl4	1.7401	2.7188	3.2322		2.3681	3.6775	2.7587	3.9816	3.9816
H5	1.0801	2.1219	3.5135	2.3681		2.3823	3.7853	4.1411	4.1411
H6	2.0387	1.0870	2.2081	3.6775	2.3823		3.1033	2.5639	2.5639
H7	2.7082	2.1478	1.0889	2.7587	3.7853	3.1033		1.7709	1.7709
H8	3.2336	2.1339	1.0938	3.9816	4.1411	2.5639	1.7709		1.7568
H9	3.2336	2.1339	1.0938	3.9816	4.1411	2.5639	1.7709	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.812	C1	C2	H6	115.015
C2	C1	Cl4	124.432	C2	C1	H5	123.486
C2	C3	H7	111.935	C2	C3	H8	110.506
C2	C3	H9	110.506	C3	C2	H6	117.173
Cl4	C1	H5	112.082	H7	C3	H8	108.443
H7	C3	H9	108.443	H8	C3	H9	106.839

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

using model chemistry: mPW1PW91/6-311G**

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	-0.218
2	C	-0.127
3	C	-0.314
4	Cl	-0.077
5	H	0.180
6	H	0.131
7	H	0.149
8	H	0.138
9	H	0.138

	x	y	z	Total
	-1.818	0.405	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	9.297	0.264	0.000
y	0.264	6.249	0.000
z	0.000	0.000	3.865

<r²>	120.061
(<r²>)^1/2	10.957

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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