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	hartrees
Energy at 0K	-577.526454
Energy at 298.15K	-577.531204
HF Energy	-577.526454
Nuclear repulsion energy	145.344288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3115	8.08
2	A'	3091	3043	12.99
3	A'	3074	3027	1.99
4	A'	2974	2928	25.89
5	A'	1650	1624	23.94
6	A'	1450	1428	4.07
7	A'	1381	1360	3.92
8	A'	1320	1300	36.24
9	A'	1228	1210	0.30
10	A'	1068	1052	0.71
11	A'	921	907	23.15
12	A'	724	713	50.69
13	A'	547	539	2.77
14	A'	215	212	1.22
15	A"	3018	2971	16.32
16	A"	1455	1433	5.71
17	A"	1038	1022	1.52
18	A"	916	902	0.22
19	A"	686	676	46.58
20	A"	396	390	1.74
21	A"	94	93	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.918	0.000
C2	-1.240	0.432	0.000
C3	-1.662	-1.001	0.000
Cl4	1.446	-0.067	0.000
H5	0.227	1.977	0.000
H6	-2.030	1.183	0.000
H7	-0.805	-1.676	0.000
H8	-2.279	-1.221	0.880
H9	-2.279	-1.221	-0.880

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3319	2.5387	1.7497	1.0831	2.0470	2.7158	3.2470	3.2470
C2	1.3319		1.4936	2.7319	2.1309	1.0899	2.1523	2.1415	2.1415
C3	2.5387	1.4936		3.2452	3.5267	2.2146	1.0915	1.0970	1.0970
Cl4	1.7497	2.7319	3.2452		2.3799	3.6937	2.7662	3.9974	3.9974
H5	1.0831	2.1309	3.5267	2.3799		2.3928	3.7958	4.1573	4.1573
H6	2.0470	1.0899	2.2146	3.6937	2.3928		3.1105	2.5722	2.5722
H7	2.7158	2.1523	1.0915	2.7662	3.7958	3.1105		1.7763	1.7763
H8	3.2470	2.1415	1.0970	3.9974	4.1573	2.5722	1.7763		1.7603
H9	3.2470	2.1415	1.0970	3.9974	4.1573	2.5722	1.7763	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.827	C1	C2	H6	115.024
C2	C1	Cl4	124.316	C2	C1	H5	123.531
C2	C3	H7	111.788	C2	C3	H8	110.576
C2	C3	H9	110.576	C3	C2	H6	117.149
Cl4	C1	H5	112.153	H7	C3	H8	108.511
H7	C3	H9	108.511	H8	C3	H9	106.710

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

using model chemistry: B97D3/aug-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	-0.066
2	C	-0.247
3	C	-0.391
4	Cl	-0.221
5	H	0.323
6	H	0.141
7	H	0.161
8	H	0.149
9	H	0.149

	x	y	z	Total
	-1.642	0.365	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	10.733	0.443	0.000
y	0.443	7.885	0.000
z	0.000	0.000	6.106

<r²>	120.969
(<r²>)^1/2	10.999

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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