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	hartrees
Energy at 0K	-577.441375
Energy at 298.15K	-577.446115
HF Energy	-577.441375
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3119	12.05
2	A'	3106	3045	19.23
3	A'	3092	3031	1.42
4	A'	2984	2926	27.29
5	A'	1674	1641	21.22
6	A'	1482	1453	2.85
7	A'	1410	1382	2.43
8	A'	1338	1312	38.48
9	A'	1245	1221	1.50
10	A'	1081	1060	0.76
11	A'	930	912	21.96
12	A'	731	717	53.56
13	A'	549	538	2.83
14	A'	216	212	1.23
15	A"	3034	2975	23.11
16	A"	1486	1457	6.94
17	A"	1048	1028	0.24
18	A"	905	888	0.77
19	A"	688	675	46.68
20	A"	390	382	2.25
21	A"	105	103	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.921	0.000
C2	-1.246	0.432	0.000
C3	-1.671	-1.006	0.000
Cl4	1.453	-0.065	0.000
H5	0.228	1.985	0.000
H6	-2.040	1.185	0.000
H7	-0.809	-1.684	0.000
H8	-2.289	-1.228	0.885
H9	-2.289	-1.228	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3391	2.5506	1.7562	1.0880	2.0572	2.7279	3.2625	3.2625
C2	1.3391		1.4991	2.7450	2.1418	1.0944	2.1604	2.1508	2.1508
C3	2.5506	1.4991		3.2627	3.5429	2.2222	1.0963	1.1020	1.1020
Cl4	1.7562	2.7450	3.2627		2.3879	3.7104	2.7821	4.0178	4.0178
H5	1.0880	2.1418	3.5429	2.3879		2.4054	3.8127	4.1768	4.1768
H6	2.0572	1.0944	2.2222	3.7104	2.4054		3.1221	2.5826	2.5826
H7	2.7279	2.1604	1.0963	2.7821	3.8127	3.1221		1.7834	1.7834
H8	3.2625	2.1508	1.1020	4.0178	4.1768	2.5826	1.7834		1.7690
H9	3.2625	2.1508	1.1020	4.0178	4.1768	2.5826	1.7834	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	129.724	C1	C2	H6	114.817
C2	C1	Cl4	126.571	C2	C1	H5	120.427
C2	C3	H7	112.290	C2	C3	H8	110.356
C2	C3	H9	110.356	C3	C2	H6	115.460
Cl4	C1	H5	113.002	H7	C3	H8	108.376
H7	C3	H9	108.376	H8	C3	H9	106.910

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

using model chemistry: B97D3/6-31G*

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	-0.272
2	C	-0.056
3	C	-0.503
4	Cl	-0.030
5	H	0.187
6	H	0.152
7	H	0.185
8	H	0.169
9	H	0.169

	x	y	z	Total
	-1.712	0.453	0.000	1.771
CHELPG
AIM
ESP

	x	y	z
x	9.013	0.281	0.000
y	0.281	6.054	0.000
z	0.000	0.000	3.552

<r²>	121.506
(<r²>)^1/2	11.023

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

using model chemistry: B97D3/6-31G*

States and conformations

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