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	hartrees
Energy at 0K	-577.434687
Energy at 298.15K	-577.439629
HF Energy	-577.434687
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3145	10.41
2	A	3124	3062	6.54
3	A	3081	3021	17.59
4	A	3058	2998	11.07
5	A	3013	2954	22.51
6	A	1700	1666	9.08
7	A	1467	1439	4.39
8	A	1433	1405	4.09
9	A	1312	1287	31.23
10	A	1300	1275	4.06
11	A	1187	1163	3.00
12	A	1056	1035	2.72
13	A	988	968	16.28
14	A	933	915	0.51
15	A	918	900	8.61
16	A	908	890	33.84
17	A	697	683	28.21
18	A	536	525	12.33
19	A	499	489	5.97
20	A	237	232	0.93
21	A	135	133	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	-1.752	-0.785	0.000
C2	-1.320	0.480	-0.000
C3	0.101	0.967	0.000
Cl4	1.361	-0.342	-0.000
H5	-1.060	-1.627	0.001
H6	-2.818	-1.011	0.000
H7	-2.043	1.304	-0.000
H8	0.301	1.585	-0.887
H9	0.301	1.584	0.888

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3368	2.5500	3.1445	1.0895	1.0901	2.1088	3.2586	3.2584
C2	1.3368		1.5017	2.8039	2.1226	2.1141	1.0961	2.1528	2.1530
C3	2.5500	1.5017		1.8170	2.8418	3.5263	2.1698	1.0995	1.0995
Cl4	3.1445	2.8039	1.8170		2.7411	4.2327	3.7807	2.3707	2.3707
H5	1.0895	2.1226	2.8418	2.7411		1.8627	3.0907	3.5992	3.5986
H6	1.0901	2.1141	3.5263	4.2327	1.8627		2.4414	4.1543	4.1540
H7	2.1088	1.0961	2.1698	3.7807	3.0907	2.4414		2.5220	2.5224
H8	3.2586	2.1528	1.0995	2.3707	3.5992	4.1543	2.5220		1.7750
H9	3.2584	2.1530	1.0995	2.3707	3.5986	4.1540	2.5224	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.909	C1	C2	H7	117.034
C2	C1	H5	121.977	C2	C1	H6	119.609
C2	C3	Cl4	116.024	C2	C3	H8	105.493
C2	C3	H9	105.516	C3	C2	H7	115.058
Cl4	C3	H8	109.484	Cl4	C3	H9	109.554
H5	C1	H6	118.348	H8	C3	H9	110.635

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)

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	-0.326
2	C	-0.064
3	C	-0.414
4	Cl	-0.079
5	H	0.173
6	H	0.150
7	H	0.148
8	H	0.206
9	H	0.206

	x	y	z	Total
	-1.444	1.440	0.001	2.039
CHELPG
AIM
ESP

	x	y	z
x	7.391	0.103	0.000
y	0.103	7.167	-0.000
z	0.000	-0.000	3.408

<r²>	117.694
(<r²>)^1/2	10.849

All results from a given calculation for C3H5Cl (1-Propene, 3-chloro-)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)