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	hartrees
Energy at 0K	-577.134804
Energy at 298.15K	-577.139495
Nuclear repulsion energy	140.539323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3104	10.76
2	A'	3115	3071	9.34
3	A'	3065	3022	13.97
4	A'	2973	2930	26.18
5	A'	1668	1644	17.80
6	A'	1468	1447	10.13
7	A'	1389	1370	1.39
8	A'	1290	1272	3.52
9	A'	1246	1228	16.18
10	A'	1099	1084	0.80
11	A'	952	938	39.59
12	A'	790	778	38.62
13	A'	414	408	5.28
14	A'	250	246	0.63
15	A"	3028	2985	16.40
16	A"	1458	1437	7.80
17	A"	1032	1017	0.02
18	A"	930	917	47.04
19	A"	737	727	0.86
20	A"	231	228	0.15
21	A"	200	197	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.453	0.000
C2	0.930	-0.512	0.000
C3	2.405	-0.231	0.000
Cl4	-1.721	0.134	0.000
H5	0.231	1.522	0.000
H6	0.611	-1.562	0.000
H7	2.617	0.851	0.000
H8	2.894	-0.676	0.887
H9	2.894	-0.676	-0.887

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3402	2.5006	1.7503	1.0938	2.1052	2.6475	3.2300	3.2300
C2	1.3402		1.5018	2.7288	2.1509	1.0968	2.1691	2.1608	2.1608
C3	2.5006	1.5018		4.1425	2.7931	2.2335	1.1026	1.1058	1.1058
Cl4	1.7503	2.7288	4.1425		2.3949	2.8838	4.3972	4.7684	4.7684
H5	1.0938	2.1509	2.7931	2.3949		3.1070	2.4791	3.5645	3.5645
H6	2.1052	1.0968	2.2335	2.8838	3.1070		3.1376	2.6039	2.6039
H7	2.6475	2.1691	1.1026	4.3972	2.4791	3.1376		1.7869	1.7869
H8	3.2300	2.1608	1.1058	4.7684	3.5645	2.6039	1.7869		1.7741
H9	3.2300	2.1608	1.1058	4.7684	3.5645	2.6039	1.7869	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.162	C1	C2	H6	119.165
C2	C1	Cl4	123.462	C2	C1	H5	123.870
C2	C3	H7	111.872	C2	C3	H8	111.013
C2	C3	H9	111.013	C3	C2	H6	117.672
Cl4	C1	H5	112.668	H7	C3	H8	108.024
H7	C3	H9	108.024	H8	C3	H9	106.684

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

using model chemistry: PBEPBE/6-31G*

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	-0.289
2	C	-0.045
3	C	-0.534
4	Cl	-0.015
5	H	0.189
6	H	0.162
7	H	0.172
8	H	0.180
9	H	0.180

	x	y	z	Total
	2.002	0.020	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	9.855	-0.919	0.000
y	-0.919	5.702	0.000
z	0.000	0.000	3.581

<r²>	144.997
(<r²>)^1/2	12.041

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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