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	hartrees
Energy at 0K	-575.906078
Energy at 298.15K	-575.911009
Nuclear repulsion energy	139.586966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3110	14.45
2	A'	3381	3045	10.79
3	A'	3300	2971	32.78
4	A'	3201	2883	44.01
5	A'	1842	1658	15.84
6	A'	1640	1477	16.08
7	A'	1576	1419	4.00
8	A'	1442	1298	6.84
9	A'	1380	1243	26.45
10	A'	1212	1091	2.34
11	A'	1039	935	18.35
12	A'	796	717	57.87
13	A'	431	388	9.85
14	A'	271	244	0.81
15	A"	3275	2949	37.10
16	A"	1634	1471	12.80
17	A"	1202	1083	0.94
18	A"	1077	970	82.84
19	A"	880	793	4.37
20	A"	246	222	0.36
21	A"	204	184	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.475	0.000
C2	0.971	-0.424	0.000
C3	2.438	-0.071	0.000
Cl4	-1.750	0.002	0.000
H5	0.122	1.537	0.000
H6	0.724	-1.470	0.000
H7	2.597	1.000	0.000
H8	2.926	-0.487	0.875
H9	2.926	-0.487	-0.875

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3234	2.4990	1.8130	1.0684	2.0757	2.6491	3.2019	3.2019
C2	1.3234		1.5094	2.7540	2.1365	1.0748	2.1611	2.1428	2.1428
C3	2.4990	1.5094		4.1891	2.8197	2.2128	1.0825	1.0846	1.0846
Cl4	1.8130	2.7540	4.1891		2.4211	2.8785	4.4598	4.7821	4.7821
H5	1.0684	2.1365	2.8197	2.4211		3.0663	2.5321	3.5667	3.5667
H6	2.0757	1.0748	2.2128	2.8785	3.0663		3.0995	2.5653	2.5653
H7	2.6491	2.1611	1.0825	4.4598	2.5321	3.0995		1.7563	1.7563
H8	3.2019	2.1428	1.0846	4.7821	3.5667	2.5653	1.7563		1.7503
H9	3.2019	2.1428	1.0846	4.7821	3.5667	2.5653	1.7563	1.7503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.674	C1	C2	H6	119.525
C2	C1	Cl4	122.045	C2	C1	H5	126.242
C2	C3	H7	111.919	C2	C3	H8	110.319
C2	C3	H9	110.319	C3	C2	H6	116.801
Cl4	C1	H5	111.713	H7	C3	H8	108.279
H7	C3	H9	108.279	H8	C3	H9	107.591

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

using model chemistry: HF/SDD

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	-0.348
2	C	0.042
3	C	-0.601
4	Cl	-0.134
5	H	0.240
6	H	0.215
7	H	0.188
8	H	0.199
9	H	0.199

	x	y	z	Total
	2.986	0.209	0.000	2.993
CHELPG
AIM
ESP

	x	y	z
x	8.959	-0.835	0.000
y	-0.835	5.063	0.000
z	0.000	0.000	3.106

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/SDD

States and conformations

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