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	hartrees
Energy at 0K	-575.981791
Energy at 298.15K	-575.986799
Nuclear repulsion energy	142.020620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3066	12.30
2	A'	3343	3017	8.54
3	A'	3266	2948	23.71
4	A'	3182	2872	34.25
5	A'	1874	1692	15.24
6	A'	1617	1459	8.68
7	A'	1552	1401	2.34
8	A'	1438	1298	5.92
9	A'	1392	1256	20.20
10	A'	1201	1084	1.67
11	A'	1031	931	25.20
12	A'	868	783	47.37
13	A'	455	411	6.00
14	A'	281	253	0.99
15	A"	3239	2923	29.65
16	A"	1607	1450	6.38
17	A"	1179	1064	2.45
18	A"	1076	971	51.16
19	A"	878	792	1.25
20	A"	255	230	0.11
21	A"	211	191	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.918	-0.488	0.000
C3	2.393	-0.205	0.000
Cl4	-1.707	0.112	0.000
H5	0.216	1.501	0.000
H6	0.614	-1.522	0.000
H7	2.597	0.859	0.000
H8	2.865	-0.643	0.875
H9	2.865	-0.643	-0.875

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3132	2.4810	1.7403	1.0725	2.0656	2.6285	3.1889	3.1889
C2	1.3132		1.5017	2.6927	2.1099	1.0772	2.1527	2.1402	2.1402
C3	2.4810	1.5017		4.1120	2.7662	2.2131	1.0839	1.0862	1.0862
Cl4	1.7403	2.6927	4.1120		2.3721	2.8379	4.3680	4.7158	4.7158
H5	1.0725	2.1099	2.7662	2.3721		3.0490	2.4660	3.5187	3.5187
H6	2.0656	1.0772	2.2131	2.8379	3.0490		3.0986	2.5703	2.5703
H7	2.6285	2.1527	1.0839	4.3680	2.4660	3.0986		1.7589	1.7589
H8	3.1889	2.1402	1.0862	4.7158	3.5187	2.5703	1.7589		1.7498
H9	3.1889	2.1402	1.0862	4.7158	3.5187	2.5703	1.7589	1.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.484	C1	C2	H6	119.241
C2	C1	Cl4	123.123	C2	C1	H5	124.052
C2	C3	H7	111.708	C2	C3	H8	110.555
C2	C3	H9	110.555	C3	C2	H6	117.275
Cl4	C1	H5	112.824	H7	C3	H8	108.287
H7	C3	H9	108.287	H8	C3	H9	107.303

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

using model chemistry: HF/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	-0.251
2	C	-0.072
3	C	-0.362
4	Cl	-0.048
5	H	0.177
6	H	0.158
7	H	0.128
8	H	0.135
9	H	0.135

	x	y	z	Total
	2.304	0.036	0.000	2.305
CHELPG
AIM
ESP

	x	y	z
x	8.959	-1.000	0.000
y	-1.000	5.559	0.000
z	0.000	0.000	3.504

<r²>	143.048
(<r²>)^1/2	11.960

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

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

States and conformations

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