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	hartrees
Energy at 0K	-577.415024
Energy at 298.15K	-577.419811
Nuclear repulsion energy	141.388218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3094	10.07
2	A'	3192	3059	8.00
3	A'	3142	3011	14.06
4	A'	3044	2917	25.02
5	A'	1725	1653	16.86
6	A'	1494	1432	10.28
7	A'	1419	1360	1.49
8	A'	1322	1267	3.77
9	A'	1277	1224	15.65
10	A'	1123	1076	0.75
11	A'	973	933	38.26
12	A'	813	780	38.14
13	A'	426	408	5.12
14	A'	257	246	0.71
15	A"	3107	2978	16.36
16	A"	1484	1422	7.82
17	A"	1062	1018	0.07
18	A"	966	926	50.10
19	A"	776	744	0.76
20	A"	236	227	0.20
21	A"	202	193	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	0.923	-0.506	0.000
C3	2.394	-0.229	0.000
Cl4	-1.711	0.131	0.000
H5	0.228	1.512	0.000
H6	0.606	-1.546	0.000
H7	2.606	0.844	0.000
H8	2.875	-0.671	0.880
H9	2.875	-0.671	-0.880

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3299	2.4887	1.7411	1.0850	2.0878	2.6358	3.2096	3.2096
C2	1.3299		1.4964	2.7106	2.1343	1.0882	2.1574	2.1476	2.1476
C3	2.4887	1.4964		4.1211	2.7788	2.2213	1.0935	1.0965	1.0965
Cl4	1.7411	2.7106	4.1211		2.3810	2.8607	4.3763	4.7386	4.7386
H5	1.0850	2.1343	2.7788	2.3810		3.0820	2.4705	3.5424	3.5424
H6	2.0878	1.0882	2.2213	2.8607	3.0820		3.1172	2.5868	2.5868
H7	2.6358	2.1574	1.0935	4.3763	2.4705	3.1172		1.7727	1.7727
H8	3.2096	2.1476	1.0965	4.7386	3.5424	2.5868	1.7727		1.7609
H9	3.2096	2.1476	1.0965	4.7386	3.5424	2.5868	1.7727	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.304	C1	C2	H6	119.061
C2	C1	Cl4	123.366	C2	C1	H5	123.897
C2	C3	H7	111.872	C2	C3	H8	110.891
C2	C3	H9	110.891	C3	C2	H6	117.635
Cl4	C1	H5	112.737	H7	C3	H8	108.084
H7	C3	H9	108.084	H8	C3	H9	106.823

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

using model chemistry: B3PW91/6-31G**

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	-0.262
2	C	-0.043
3	C	-0.428
4	Cl	-0.022
5	H	0.168
6	H	0.143
7	H	0.141
8	H	0.151
9	H	0.151

	x	y	z	Total
	2.079	0.021	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	9.525	-0.926	0.000
y	-0.926	5.664	0.000
z	0.000	0.000	3.585

<r²>	143.518
(<r²>)^1/2	11.980

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

using model chemistry: B3PW91/6-31G**

States and conformations

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