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	hartrees
Energy at 0K	-577.187866
Energy at 298.15K	-577.192553
Nuclear repulsion energy	140.704710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3095	13.40
2	A'	3093	3060	11.40
3	A'	3046	3014	17.20
4	A'	2959	2929	29.39
5	A'	1656	1639	18.66
6	A'	1456	1441	13.17
7	A'	1376	1362	2.05
8	A'	1287	1273	3.09
9	A'	1240	1227	15.44
10	A'	1092	1081	0.76
11	A'	946	937	40.86
12	A'	781	773	43.36
13	A'	413	409	5.39
14	A'	249	247	0.70
15	A"	3010	2978	19.39
16	A"	1447	1432	10.30
17	A"	1026	1016	0.01
18	A"	921	911	58.22
19	A"	735	727	1.46
20	A"	228	226	0.52
21	A"	196	194	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.453	0.000
C2	0.931	-0.503	0.000
C3	2.404	-0.221	0.000
Cl4	-1.721	0.125	0.000
H5	0.218	1.523	0.000
H6	0.615	-1.552	0.000
H7	2.619	0.858	0.000
H8	2.892	-0.664	0.884
H9	2.892	-0.664	-0.884

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3350	2.4968	1.7516	1.0918	2.0977	2.6499	3.2243	3.2243
C2	1.3350		1.4993	2.7254	2.1479	1.0957	2.1678	2.1570	2.1570
C3	2.4968	1.4993		4.1391	2.7962	2.2296	1.1001	1.1032	1.1032
Cl4	1.7516	2.7254	4.1391		2.3904	2.8756	4.4009	4.7627	4.7627
H5	1.0918	2.1479	2.7962	2.3904		3.1007	2.4909	3.5661	3.5661
H6	2.0977	1.0957	2.2296	2.8756	3.1007		3.1341	2.5989	2.5989
H7	2.6499	2.1678	1.1001	4.4009	2.4909	3.1341		1.7818	1.7818
H8	3.2243	2.1570	1.1032	4.7627	3.5661	2.5989	1.7818		1.7688
H9	3.2243	2.1570	1.1032	4.7627	3.5661	2.5989	1.7818	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.400	C1	C2	H6	118.988
C2	C1	Cl4	123.439	C2	C1	H5	124.224
C2	C3	H7	112.103	C2	C3	H8	111.036
C2	C3	H9	111.036	C3	C2	H6	117.612
Cl4	C1	H5	112.337	H7	C3	H8	107.930
H7	C3	H9	107.930	H8	C3	H9	106.572

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

using model chemistry: PBEPBE/6-311G*

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	-0.316
2	C	-0.118
3	C	-0.676
4	Cl	-0.047
5	H	0.251
6	H	0.215
7	H	0.225
8	H	0.233
9	H	0.233

	x	y	z	Total
	2.055	0.005	0.000	2.055
CHELPG
AIM
ESP

	x	y	z
x	10.551	-0.899	0.000
y	-0.899	5.967	0.000
z	0.000	0.000	3.881

<r²>	145.242
(<r²>)^1/2	12.052

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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