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	hartrees
Energy at 0K	-576.055617
Energy at 298.15K	-576.060627
HF Energy	-576.055617
Nuclear repulsion energy	142.245553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3043	10.72
2	A'	3312	2996	6.58
3	A'	3235	2926	22.92
4	A'	3159	2857	33.51
5	A'	1842	1666	13.30
6	A'	1606	1453	9.78
7	A'	1540	1393	2.49
8	A'	1429	1293	3.74
9	A'	1379	1248	22.35
10	A'	1194	1080	1.28
11	A'	1022	925	26.18
12	A'	855	774	45.40
13	A'	451	408	5.74
14	A'	278	251	0.87
15	A"	3205	2899	23.93
16	A"	1597	1444	6.73
17	A"	1177	1065	3.45
18	A"	1065	963	50.75
19	A"	878	794	1.39
20	A"	254	230	0.23
21	A"	220	199	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	0.918	-0.482	0.000
C3	2.390	-0.199	0.000
Cl4	-1.705	0.106	0.000
H5	0.210	1.501	0.000
H6	0.614	-1.513	0.000
H7	2.592	0.863	0.000
H8	2.860	-0.637	0.874
H9	2.860	-0.637	-0.874

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3094	2.4771	1.7396	1.0701	2.0589	2.6243	3.1829	3.1829
C2	1.3094		1.4991	2.6877	2.1056	1.0751	2.1478	2.1358	2.1358
C3	2.4771	1.4991		4.1062	2.7644	2.2092	1.0818	1.0844	1.0844
Cl4	1.7396	2.6877	4.1062		2.3697	2.8282	4.3630	4.7072	4.7072
H5	1.0701	2.1056	2.7644	2.3697		3.0414	2.4653	3.5152	3.5152
H6	2.0589	1.0751	2.2092	2.8282	3.0414		3.0921	2.5649	2.5649
H7	2.6243	2.1478	1.0818	4.3630	2.4653	3.0921		1.7567	1.7567
H8	3.1829	2.1358	1.0844	4.7072	3.5152	2.5649	1.7567		1.7472
H9	3.1829	2.1358	1.0844	4.7072	3.5152	2.5649	1.7567	1.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.625	C1	C2	H6	119.089
C2	C1	Cl4	123.021	C2	C1	H5	124.161
C2	C3	H7	111.628	C2	C3	H8	110.495
C2	C3	H9	110.495	C3	C2	H6	117.286
Cl4	C1	H5	112.818	H7	C3	H8	108.375
H7	C3	H9	108.375	H8	C3	H9	107.337

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.867
2	C	0.627
3	C	-0.879
4	Cl	-0.494
5	H	0.770
6	H	0.743
7	H	0.447
8	H	0.326
9	H	0.326

	x	y	z	Total
	2.251	0.029	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	10.462	-0.948	0.000
y	-0.948	6.881	0.000
z	0.000	0.000	5.707

<r²>	142.752
(<r²>)^1/2	11.948

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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