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	hartrees
Energy at 0K	-34.044328
Energy at 298.15K	-34.049301
Nuclear repulsion energy	58.926324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3063	14.69
2	A'	3342	3019	12.62
3	A'	3269	2953	32.83
4	A'	3185	2877	45.69
5	A'	1829	1652	18.22
6	A'	1622	1465	8.83
7	A'	1551	1401	3.46
8	A'	1424	1286	6.13
9	A'	1378	1245	22.40
10	A'	1193	1077	1.35
11	A'	1020	922	25.96
12	A'	864	781	51.29
13	A'	448	405	5.70
14	A'	274	248	0.87
15	A"	3245	2931	39.58
16	A"	1612	1457	6.95
17	A"	1170	1057	5.95
18	A"	1060	957	60.13
19	A"	858	775	2.17
20	A"	250	226	0.31
21	A"	209	189	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.455	0.000
C2	0.924	-0.489	0.000
C3	2.408	-0.199	0.000
Cl4	-1.717	0.106	0.000
H5	0.210	1.510	0.000
H6	0.620	-1.524	0.000
H7	2.606	0.868	0.000
H8	2.880	-0.636	0.877
H9	2.880	-0.636	-0.877

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3207	2.4950	1.7518	1.0747	2.0742	2.6390	3.2018	3.2018
C2	1.3207		1.5123	2.7064	2.1218	1.0791	2.1619	2.1486	2.1486
C3	2.4950	1.5123		4.1357	2.7836	2.2258	1.0854	1.0874	1.0874
Cl4	1.7518	2.7064	4.1357		2.3834	2.8489	4.3898	4.7376	4.7376
H5	1.0747	2.1218	2.7836	2.3834		3.0611	2.4808	3.5351	3.5351
H6	2.0742	1.0791	2.2258	2.8489	3.0611		3.1099	2.5818	2.5818
H7	2.6390	2.1619	1.0854	4.3898	2.4808	3.1099		1.7622	1.7622
H8	3.2018	2.1486	1.0874	4.7376	3.5351	2.5818	1.7622		1.7538
H9	3.2018	2.1486	1.0874	4.7376	3.5351	2.5818	1.7622	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.313	C1	C2	H6	119.271
C2	C1	Cl4	122.874	C2	C1	H5	124.366
C2	C3	H7	111.606	C2	C3	H8	110.414
C2	C3	H9	110.414	C3	C2	H6	117.416
Cl4	C1	H5	112.760	H7	C3	H8	108.391
H7	C3	H9	108.391	H8	C3	H9	107.498

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

using model chemistry: HF/CEP-121G*

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	-0.238
2	C	-0.034
3	C	-0.555
4	Cl	-0.163
5	H	0.239
6	H	0.225
7	H	0.180
8	H	0.173
9	H	0.173

	x	y	z	Total
	2.326	0.049	0.000	2.326
CHELPG
AIM
ESP

	x	y	z
x	9.466	-1.065	0.000
y	-1.065	6.010	0.000
z	0.000	0.000	4.185

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G*

States and conformations

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