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	hartrees
Energy at 0K	-131.152723
Energy at 298.15K	-131.157656
Nuclear repulsion energy	95.600852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3113	14.71
2	A'	3386	3047	11.03
3	A'	3304	2973	33.35
4	A'	3203	2883	43.93
5	A'	1842	1658	15.84
6	A'	1640	1476	16.00
7	A'	1577	1419	3.95
8	A'	1442	1298	6.62
9	A'	1384	1245	22.99
10	A'	1212	1091	2.31
11	A'	1038	935	18.92
12	A'	801	721	59.12
13	A'	433	389	10.50
14	A'	272	245	0.94
15	A"	3277	2949	37.91
16	A"	1633	1470	12.63
17	A"	1202	1082	0.82
18	A"	1077	969	85.51
19	A"	883	795	4.64
20	A"	247	223	0.32
21	A"	202	182	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.475	0.000
C2	0.966	-0.430	0.000
C3	2.436	-0.085	0.000
Cl4	-1.747	0.012	0.000
H5	0.126	1.536	0.000
H6	0.712	-1.474	0.000
H7	2.599	0.985	0.000
H8	2.922	-0.503	0.875
H9	2.922	-0.503	-0.875

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3238	2.4996	1.8070	1.0682	2.0757	2.6487	3.2030	3.2030
C2	1.3238		1.5101	2.7481	2.1378	1.0745	2.1611	2.1440	2.1440
C3	2.4996	1.5101		4.1836	2.8217	2.2137	1.0823	1.0846	1.0846
Cl4	1.8070	2.7481	4.1836		2.4148	2.8732	4.4534	4.7774	4.7774
H5	1.0682	2.1378	2.8217	2.4148		3.0668	2.5335	3.5689	3.5689
H6	2.0757	1.0745	2.2137	2.8732	3.0668		3.0996	2.5670	2.5670
H7	2.6487	2.1611	1.0823	4.4534	2.5335	3.0996		1.7560	1.7560
H8	3.2030	2.1440	1.0846	4.7774	3.5689	2.5670	1.7560		1.7501
H9	3.2030	2.1440	1.0846	4.7774	3.5689	2.5670	1.7560	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.640	C1	C2	H6	119.519
C2	C1	Cl4	121.983	C2	C1	H5	126.359
C2	C3	H7	111.880	C2	C3	H8	110.362
C2	C3	H9	110.362	C3	C2	H6	116.841
Cl4	C1	H5	111.658	H7	C3	H8	108.265
H7	C3	H9	108.265	H8	C3	H9	107.571

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

using model chemistry: HF/LANL2DZ

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	-0.360
2	C	0.036
3	C	-0.580
4	Cl	-0.121
5	H	0.236
6	H	0.215
7	H	0.184
8	H	0.195
9	H	0.195

	x	y	z	Total
	3.099	0.204	0.000	3.106
CHELPG
AIM
ESP

	x	y	z
x	8.811	-0.834	0.000
y	-0.834	4.943	0.000
z	0.000	0.000	2.948

<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/LANL2DZ

States and conformations

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