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	hartrees
Energy at 0K	-577.534835
Energy at 298.15K	-577.539637
Nuclear repulsion energy	141.893632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3089	11.32
2	A'	3179	3052	8.51
3	A'	3131	3006	15.40
4	A'	3041	2919	24.65
5	A'	1721	1652	17.27
6	A'	1483	1424	12.04
7	A'	1406	1350	1.91
8	A'	1317	1264	3.34
9	A'	1267	1217	16.69
10	A'	1120	1075	0.47
11	A'	970	932	40.99
12	A'	809	777	41.78
13	A'	425	408	4.94
14	A'	254	244	0.83
15	A"	3099	2975	16.75
16	A"	1473	1414	9.24
17	A"	1058	1016	0.38
18	A"	964	926	58.27
19	A"	781	750	1.18
20	A"	237	228	0.37
21	A"	203	195	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.450	0.000
C2	0.922	-0.499	0.000
C3	2.386	-0.217	0.000
Cl4	-1.706	0.122	0.000
H5	0.219	1.509	0.000
H6	0.606	-1.537	0.000
H7	2.591	0.854	0.000
H8	2.867	-0.656	0.878
H9	2.867	-0.656	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3229	2.4777	1.7370	1.0812	2.0777	2.6220	3.1958	3.1958
C2	1.3229		1.4917	2.6999	2.1271	1.0851	2.1488	2.1402	2.1402
C3	2.4777	1.4917		4.1062	2.7701	2.2165	1.0902	1.0931	1.0931
Cl4	1.7370	2.6999	4.1062		2.3724	2.8460	4.3583	4.7209	4.7209
H5	1.0812	2.1271	2.7701	2.3724		3.0705	2.4600	3.5307	3.5307
H6	2.0777	1.0851	2.2165	2.8460	3.0705		3.1076	2.5806	2.5806
H7	2.6220	2.1488	1.0902	4.3583	2.4600	3.1076		1.7684	1.7684
H8	3.1958	2.1402	1.0931	4.7209	3.5307	2.5806	1.7684		1.7563
H9	3.1958	2.1402	1.0931	4.7209	3.5307	2.5806	1.7684	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.246	C1	C2	H6	118.945
C2	C1	Cl4	123.285	C2	C1	H5	124.139
C2	C3	H7	111.713	C2	C3	H8	110.838
C2	C3	H9	110.838	C3	C2	H6	117.809
Cl4	C1	H5	112.576	H7	C3	H8	108.184
H7	C3	H9	108.184	H8	C3	H9	106.906

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

using model chemistry: B1B95/6-311G**

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	-0.227
2	C	-0.102
3	C	-0.325
4	Cl	-0.061
5	H	0.170
6	H	0.139
7	H	0.126
8	H	0.139
9	H	0.139

	x	y	z	Total
	2.112	0.006	0.000	2.112
CHELPG
AIM
ESP

	x	y	z
x	10.097	-0.892	0.000
y	-0.892	5.866	0.000
z	0.000	0.000	3.871

<r²>	142.963
(<r²>)^1/2	11.957

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

using model chemistry: B1B95/6-311G**

States and conformations

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