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	hartrees
Energy at 0K	-577.574964
Energy at 298.15K	-577.579817
HF Energy	-577.574964
Nuclear repulsion energy	145.162382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3113	6.38
2	A'	3144	3035	11.12
3	A'	3127	3019	2.21
4	A'	3028	2923	19.70
5	A'	1700	1642	22.90
6	A'	1486	1435	5.57
7	A'	1421	1372	4.74
8	A'	1355	1308	39.39
9	A'	1262	1218	0.24
10	A'	1096	1058	0.80
11	A'	938	905	22.45
12	A'	741	715	52.21
13	A'	559	540	3.16
14	A'	223	215	1.17
15	A"	3070	2964	15.62
16	A"	1491	1439	8.94
17	A"	1068	1031	1.57
18	A"	957	924	0.91
19	A"	712	688	55.29
20	A"	407	393	1.72
21	A"	111	107	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.919	0.000
C2	-1.237	0.443	0.000
C3	-1.675	-0.985	0.000
Cl4	1.451	-0.081	0.000
H5	0.236	1.972	0.000
H6	-2.020	1.197	0.000
H7	-0.829	-1.670	0.000
H8	-2.292	-1.196	0.878
H9	-2.292	-1.196	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3249	2.5354	1.7620	1.0795	2.0394	2.7184	3.2399	3.2399
C2	1.3249		1.4937	2.7383	2.1229	1.0870	2.1523	2.1384	2.1384
C3	2.5354	1.4937		3.2540	3.5206	2.2082	1.0886	1.0939	1.0939
Cl4	1.7620	2.7383	3.2540		2.3854	3.6989	2.7795	4.0031	4.0031
H5	1.0795	2.1229	3.5206	2.3854		2.3862	3.7948	4.1474	4.1474
H6	2.0394	1.0870	2.2082	3.6989	2.3862		3.1041	2.5632	2.5632
H7	2.7184	2.1523	1.0886	2.7795	3.7948	3.1041		1.7706	1.7706
H8	3.2399	2.1384	1.0939	4.0031	4.1474	2.5632	1.7706		1.7564
H9	3.2399	2.1384	1.0939	4.0031	4.1474	2.5632	1.7706	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.093	C1	C2	H6	115.111
C2	C1	Cl4	124.408	C2	C1	H5	123.672
C2	C3	H7	111.963	C2	C3	H8	110.515
C2	C3	H9	110.515	C3	C2	H6	116.796
Cl4	C1	H5	111.920	H7	C3	H8	108.440
H7	C3	H9	108.440	H8	C3	H9	106.795

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

using model chemistry: B3LYP/TZVP

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	-0.141
2	C	-0.109
3	C	-0.358
4	Cl	-0.097
5	H	0.172
6	H	0.139
7	H	0.135
8	H	0.129
9	H	0.129

	x	y	z	Total
	-1.729	0.449	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	9.591	0.338	0.000
y	0.338	6.603	0.000
z	0.000	0.000	4.718

<r²>	121.403
(<r²>)^1/2	11.018

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

using model chemistry: B3LYP/TZVP

States and conformations

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