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	hartrees
Energy at 0K	-577.508987
Energy at 298.15K	-577.513688
HF Energy	-577.508987
Nuclear repulsion energy	140.727314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3106	11.50
2	A'	3114	3069	9.73
3	A'	3056	3012	19.02
4	A'	2970	2927	32.19
5	A'	1651	1628	19.09
6	A'	1462	1441	10.69
7	A'	1388	1368	1.40
8	A'	1297	1278	1.99
9	A'	1248	1230	19.43
10	A'	1089	1073	0.98
11	A'	944	930	34.94
12	A'	768	757	48.27
13	A'	412	406	7.21
14	A'	252	248	0.73
15	A"	3019	2976	19.47
16	A"	1452	1431	8.16
17	A"	1040	1025	0.43
18	A"	931	918	51.02
19	A"	747	737	1.28
20	A"	226	223	0.39
21	A"	192	189	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	0.938	-0.490	0.000
C3	2.407	-0.189	0.000
Cl4	-1.724	0.102	0.000
H5	0.204	1.520	0.000
H6	0.638	-1.537	0.000
H7	2.601	0.889	0.000
H8	2.895	-0.624	0.882
H9	2.895	-0.624	-0.882

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3308	2.4916	1.7595	1.0856	2.0907	2.6375	3.2130	3.2130
C2	1.3308		1.4999	2.7270	2.1401	1.0893	2.1607	2.1510	2.1510
C3	2.4916	1.4999		4.1415	2.7883	2.2249	1.0950	1.0982	1.0982
Cl4	1.7595	2.7270	4.1415		2.3936	2.8745	4.3964	4.7584	4.7584
H5	1.0856	2.1401	2.7883	2.3936		3.0879	2.4790	3.5524	3.5524
H6	2.0907	1.0893	2.2249	2.8745	3.0879		3.1214	2.5901	2.5901
H7	2.6375	2.1607	1.0950	4.3964	2.4790	3.1214		1.7762	1.7762
H8	3.2130	2.1510	1.0982	4.7584	3.5524	2.5901	1.7762		1.7644
H9	3.2130	2.1510	1.0982	4.7584	3.5524	2.5901	1.7762	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.225	C1	C2	H6	119.171
C2	C1	Cl4	123.274	C2	C1	H5	124.346
C2	C3	H7	111.801	C2	C3	H8	110.823
C2	C3	H9	110.823	C3	C2	H6	117.604
Cl4	C1	H5	112.380	H7	C3	H8	108.160
H7	C3	H9	108.160	H8	C3	H9	106.890

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

using model chemistry: B97D3/TZVP

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	-0.122
2	C	-0.089
3	C	-0.349
4	Cl	-0.096
5	H	0.155
6	H	0.133
7	H	0.119
8	H	0.125
9	H	0.125

	x	y	z	Total
	2.017	0.052	0.000	2.018
CHELPG
AIM
ESP

	x	y	z
x	10.594	-0.917	0.000
y	-0.917	6.348	0.000
z	0.000	0.000	4.743

<r²>	145.016
(<r²>)^1/2	12.042

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

using model chemistry: B97D3/TZVP

States and conformations

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