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	hartrees
Energy at 0K	-577.589984
Energy at 298.15K	-577.594783
Nuclear repulsion energy	141.426461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3090	9.72
2	A'	3158	3053	6.56
3	A'	3098	2995	16.15
4	A'	3020	2919	25.78
5	A'	1697	1640	15.16
6	A'	1489	1439	9.86
7	A'	1415	1368	1.49
8	A'	1325	1280	1.75
9	A'	1274	1232	19.38
10	A'	1111	1074	0.86
11	A'	961	929	32.65
12	A'	793	767	39.82
13	A'	421	407	5.43
14	A'	256	247	0.73
15	A"	3064	2962	16.49
16	A"	1479	1430	7.01
17	A"	1070	1034	0.75
18	A"	965	932	46.52
19	A"	789	762	0.66
20	A"	235	227	0.24
21	A"	203	196	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.928	-0.491	0.000
C3	2.398	-0.205	0.000
Cl4	-1.715	0.113	0.000
H5	0.213	1.510	0.000
H6	0.622	-1.531	0.000
H7	2.602	0.865	0.000
H8	2.878	-0.645	0.878
H9	2.878	-0.645	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3226	2.4864	1.7477	1.0801	2.0779	2.6347	3.2026	3.2026
C2	1.3226		1.4978	2.7105	2.1252	1.0840	2.1546	2.1444	2.1444
C3	2.4864	1.4978		4.1249	2.7779	2.2163	1.0897	1.0926	1.0926
Cl4	1.7477	2.7105	4.1249		2.3812	2.8569	4.3817	4.7370	4.7370
H5	1.0801	2.1252	2.7779	2.3812		3.0688	2.4744	3.5378	3.5378
H6	2.0779	1.0840	2.2163	2.8569	3.0688		3.1084	2.5783	2.5783
H7	2.6347	2.1546	1.0897	4.3817	2.4744	3.1084		1.7678	1.7678
H8	3.2026	2.1444	1.0926	4.7370	3.5378	2.5783	1.7678		1.7553
H9	3.2026	2.1444	1.0926	4.7370	3.5378	2.5783	1.7678	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.544	C1	C2	H6	119.072
C2	C1	Cl4	123.367	C2	C1	H5	124.069
C2	C3	H7	111.788	C2	C3	H8	110.786
C2	C3	H9	110.786	C3	C2	H6	117.384
Cl4	C1	H5	112.564	H7	C3	H8	108.206
H7	C3	H9	108.206	H8	C3	H9	106.888

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.087
3	C	-0.267
4	Cl	-0.115
5	H	0.132
6	H	0.129
7	H	0.095
8	H	0.104
9	H	0.104

	x	y	z	Total
	2.001	0.050	0.000	2.001
CHELPG
AIM
ESP

<r²>	143.991
(<r²>)^1/2	12.000

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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