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	hartrees
Energy at 0K	-577.530540
Energy at 298.15K	-577.535342
Nuclear repulsion energy	141.774367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3081	12.53
2	A'	3190	3044	10.19
3	A'	3139	2996	17.57
4	A'	3051	2912	28.78
5	A'	1730	1651	17.39
6	A'	1508	1440	13.57
7	A'	1431	1365	2.38
8	A'	1335	1274	3.97
9	A'	1289	1230	14.38
10	A'	1131	1080	0.90
11	A'	979	935	39.12
12	A'	816	779	42.13
13	A'	429	409	4.93
14	A'	258	246	0.73
15	A"	3107	2965	19.79
16	A"	1499	1430	10.64
17	A"	1072	1023	0.18
18	A"	968	924	61.32
19	A"	779	744	1.39
20	A"	236	226	0.58
21	A"	200	191	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.921	-0.500	0.000
C3	2.388	-0.223	0.000
Cl4	-1.707	0.126	0.000
H5	0.221	1.510	0.000
H6	0.605	-1.539	0.000
H7	2.602	0.847	0.000
H8	2.869	-0.664	0.878
H9	2.869	-0.664	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3236	2.4815	1.7378	1.0824	2.0795	2.6324	3.2006	3.2006
C2	1.3236		1.4927	2.7020	2.1286	1.0864	2.1537	2.1425	2.1425
C3	2.4815	1.4927		4.1103	2.7755	2.2161	1.0910	1.0939	1.0939
Cl4	1.7378	2.7020	4.1103		2.3734	2.8491	4.3695	4.7260	4.7260
H5	1.0824	2.1286	2.7755	2.3734		3.0733	2.4726	3.5374	3.5374
H6	2.0795	1.0864	2.2161	2.8491	3.0733		3.1114	2.5808	2.5808
H7	2.6324	2.1537	1.0910	4.3695	2.4726	3.1114		1.7677	1.7677
H8	3.2006	2.1425	1.0939	4.7260	3.5374	2.5808	1.7677		1.7561
H9	3.2006	2.1425	1.0939	4.7260	3.5374	2.5808	1.7677	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.442	C1	C2	H6	118.954
C2	C1	Cl4	123.342	C2	C1	H5	124.126
C2	C3	H7	111.996	C2	C3	H8	110.917
C2	C3	H9	110.917	C3	C2	H6	117.604
Cl4	C1	H5	112.532	H7	C3	H8	108.010
H7	C3	H9	108.010	H8	C3	H9	106.782

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

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	-0.321
2	C	-0.143
3	C	-0.687
4	Cl	-0.056
5	H	0.264
6	H	0.231
7	H	0.232
8	H	0.240
9	H	0.240

	x	y	z	Total
	2.110	0.002	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	9.965	-0.923	0.000
y	-0.923	5.773	0.000
z	0.000	0.000	3.782

<r²>	143.252
(<r²>)^1/2	11.969

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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