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	hartrees
Energy at 0K	-577.162184
Energy at 298.15K	-577.166880
Nuclear repulsion energy	140.379218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3111	9.65
2	A'	3103	3085	7.79
3	A'	3059	3042	11.46
4	A'	2959	2942	26.37
5	A'	1659	1649	15.66
6	A'	1406	1398	9.94
7	A'	1341	1333	0.85
8	A'	1257	1250	1.19
9	A'	1201	1194	16.41
10	A'	1087	1081	0.33
11	A'	940	935	44.63
12	A'	784	779	34.49
13	A'	414	411	5.07
14	A'	247	246	0.63
15	A"	3021	3003	12.32
16	A"	1397	1389	7.14
17	A"	1008	1002	0.03
18	A"	920	914	41.21
19	A"	738	734	0.85
20	A"	232	231	0.10
21	A"	201	200	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.457	0.000
C2	0.930	-0.511	0.000
C3	2.405	-0.240	0.000
Cl4	-1.721	0.137	0.000
H5	0.234	1.533	0.000
H6	0.599	-1.563	0.000
H7	2.628	0.845	0.000
H8	2.893	-0.692	0.890
H9	2.893	-0.692	-0.890

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3426	2.5043	1.7507	1.1004	2.1074	2.6566	3.2381	3.2381
C2	1.3426		1.5000	2.7292	2.1588	1.1026	2.1732	2.1634	2.1634
C3	2.5043	1.5000		4.1436	2.8029	2.2386	1.1079	1.1112	1.1112
Cl4	1.7507	2.7292	4.1436		2.4022	2.8767	4.4065	4.7722	4.7722
H5	1.1004	2.1588	2.8029	2.4022		3.1170	2.4907	3.5795	3.5795
H6	2.1074	1.1026	2.2386	2.8767	3.1170		3.1488	2.6102	2.6102
H7	2.6566	2.1732	1.1079	4.4065	2.4907	3.1488		1.7960	1.7960
H8	3.2381	2.1634	1.1112	4.7722	3.5795	2.6102	1.7960		1.7801
H9	3.2381	2.1634	1.1112	4.7722	3.5795	2.6102	1.7960	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.433	C1	C2	H6	118.715
C2	C1	Cl4	123.300	C2	C1	H5	123.874
C2	C3	H7	112.011	C2	C3	H8	111.016
C2	C3	H9	111.016	C3	C2	H6	117.852
Cl4	C1	H5	112.826	H7	C3	H8	108.063
H7	C3	H9	108.063	H8	C3	H9	106.446

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.095
2	C	-0.011
3	C	-0.023
4	Cl	-0.070
5	H	0.046
6	H	0.008
7	H	0.034
8	H	0.055
9	H	0.055

	x	y	z	Total
	1.863	0.017	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	10.256	-0.914	0.000
y	-0.914	6.013	0.000
z	0.000	0.000	3.784

<r²>	145.248
(<r²>)^1/2	12.052

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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