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	hartrees
Energy at 0K	-576.053448
Energy at 298.15K	-576.058721
HF Energy	-576.053448
Nuclear repulsion energy	146.988215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	3062	6.77
2	A	3303	2988	5.80
3	A	3274	2962	15.01
4	A	3266	2954	4.07
5	A	3221	2913	17.31
6	A	1850	1673	13.52
7	A	1599	1447	4.21
8	A	1566	1417	8.26
9	A	1445	1307	36.59
10	A	1429	1292	0.08
11	A	1309	1185	3.83
12	A	1158	1048	4.40
13	A	1121	1014	4.77
14	A	1089	985	56.76
15	A	1028	930	3.01
16	A	990	896	11.25
17	A	775	701	28.13
18	A	610	551	15.08
19	A	552	499	7.98
20	A	254	230	0.75
21	A	158	143	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.743	-0.767	0.000
C2	-1.307	0.471	-0.000
C3	0.110	0.954	0.000
Cl4	1.348	-0.339	-0.000
H5	-1.078	-1.608	0.000
H6	-2.796	-0.971	-0.000
H7	-2.018	1.281	-0.000
H8	0.304	1.556	-0.874
H9	0.303	1.555	0.875

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3127	2.5290	3.1203	1.0718	1.0731	2.0669	3.2168	3.2165
C2	1.3127		1.4974	2.7761	2.0917	2.0730	1.0779	2.1295	2.1294
C3	2.5290	1.4974		1.7897	2.8238	3.4862	2.1537	1.0790	1.0790
Cl4	3.1203	2.7761	1.7897		2.7378	4.1923	3.7359	2.3336	2.3335
H5	1.0718	2.0917	2.8238	2.7378		1.8326	3.0383	3.5612	3.5608
H6	1.0731	2.0730	3.4862	4.1923	1.8326		2.3829	4.0935	4.0934
H7	2.0669	1.0779	2.1537	3.7359	3.0383	2.3829		2.4959	2.4962
H8	3.2168	2.1295	1.0790	2.3336	3.5612	4.0935	2.4959		1.7491
H9	3.2165	2.1294	1.0790	2.3335	3.5608	4.0934	2.4962	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.176	C1	C2	H7	119.346
C2	C1	H5	122.287	C2	C1	H6	120.329
C2	C3	Cl4	114.956	C2	C3	H8	110.434
C2	C3	H9	110.427	C3	C2	H7	112.478
Cl4	C3	H8	106.212	Cl4	C3	H9	106.209
H5	C1	H6	117.384	H8	C3	H9	108.288

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

using model chemistry: HF/daug-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	-2.260
2	C	0.458
3	C	-0.174
4	Cl	-0.554
5	H	0.581
6	H	0.531
7	H	0.617
8	H	0.401
9	H	0.400

	x	y	z	Total
	-1.465	1.490	-0.000	2.089
CHELPG
AIM
ESP

	x	y	z
x	8.406	0.244	-0.000
y	0.244	8.257	-0.000
z	-0.000	-0.000	5.854

<r²>	116.277
(<r²>)^1/2	10.783

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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