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	hartrees
Energy at 0K	-570.709371
Energy at 298.15K	-570.713979
Nuclear repulsion energy	143.035461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3131	1.17
2	A'	3402	3108	6.93
3	A'	3358	3068	24.08
4	A'	3239	2959	0.17
5	A'	1785	1631	14.78
6	A'	1619	1479	2.87
7	A'	1514	1384	1.50
8	A'	1405	1284	34.18
9	A'	1277	1166	0.55
10	A'	1132	1035	1.38
11	A'	990	905	15.60
12	A'	809	739	31.09
13	A'	573	524	0.15
14	A'	211	192	1.89
15	A"	3383	3090	0.03
16	A"	1620	1480	7.43
17	A"	1118	1021	0.54
18	A"	954	872	0.39
19	A"	710	649	24.69
20	A"	395	361	3.03
21	A"	129	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.953	0.000
C2	-1.261	0.478	0.000
C3	-1.673	-0.989	0.000
Cl4	1.457	-0.108	0.000
H5	0.262	2.027	0.000
H6	-2.075	1.230	0.000
H7	-0.779	-1.639	0.000
H8	-2.287	-1.219	0.895
H9	-2.287	-1.219	-0.895

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3480	2.5640	1.8027	1.1051	2.0930	2.7064	3.2790	3.2790
C2	1.3480		1.5240	2.7812	2.1725	1.1074	2.1708	2.1756	2.1756
C3	2.5640	1.5240		3.2526	3.5837	2.2549	1.1053	1.1091	1.1091
Cl4	1.8027	2.7812	3.2526		2.4466	3.7768	2.7102	4.0074	4.0074
H5	1.1051	2.1725	3.5837	2.4466		2.4689	3.8104	4.2233	4.2233
H6	2.0930	1.1074	2.2549	3.7768	2.4689		3.1473	2.6158	2.6158
H7	2.7064	2.1708	1.1053	2.7102	3.8104	3.1473		1.8032	1.8032
H8	3.2790	2.1756	1.1091	4.0074	4.2233	2.6158	1.8032		1.7894
H9	3.2790	2.1756	1.1091	4.0074	4.2233	2.6158	1.8032	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.333	C1	C2	H6	116.610
C2	C1	Cl4	123.299	C2	C1	H5	124.358
C2	C3	H7	110.289	C2	C3	H8	110.439
C2	C3	H9	110.439	C3	C2	H6	117.057
Cl4	C1	H5	112.343	H7	C3	H8	109.035
H7	C3	H9	109.035	H8	C3	H9	107.541

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

using model chemistry: PBEPBE/STO-3G

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	-0.065
2	C	-0.074
3	C	-0.239
4	Cl	-0.120
5	H	0.112
6	H	0.096
7	H	0.101
8	H	0.094
9	H	0.094

	x	y	z	Total
	-1.883	0.676	0.000	2.001
CHELPG
AIM
ESP

	x	y	z
x	5.306	0.003	0.000
y	0.003	3.180	0.000
z	0.000	0.000	1.263

<r²>	121.706
(<r²>)^1/2	11.032

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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