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	hartrees
Energy at 0K	-577.457506
Energy at 298.15K	-577.462329
HF Energy	-577.457506
Nuclear repulsion energy	141.334506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3089	9.17
2	A'	3201	3049	8.23
3	A'	3154	3004	15.89
4	A'	3061	2916	27.63
5	A'	1742	1659	16.44
6	A'	1505	1434	13.56
7	A'	1437	1369	2.39
8	A'	1331	1268	7.02
9	A'	1286	1225	12.86
10	A'	1130	1077	0.77
11	A'	980	933	35.35
12	A'	824	785	40.62
13	A'	432	411	5.09
14	A'	265	252	0.68
15	A"	3130	2982	14.32
16	A"	1487	1416	9.83
17	A"	1076	1025	0.47
18	A"	961	915	60.82
19	A"	784	746	1.45
20	A"	238	227	0.69
21	A"	194	185	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.466	0.000
C2	0.925	-0.494	0.000
C3	2.405	-0.227	0.000
Cl4	-1.718	0.120	0.000
H5	0.236	1.524	0.000
H6	0.602	-1.533	0.000
H7	2.627	0.844	0.000
H8	2.885	-0.670	0.879
H9	2.885	-0.670	-0.879

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3335	2.5023	1.7529	1.0843	2.0877	2.6540	3.2225	3.2225
C2	1.3335		1.5034	2.7139	2.1333	1.0877	2.1649	2.1549	2.1549
C3	2.5023	1.5034		4.1374	2.7875	2.2261	1.0931	1.0955	1.0955
Cl4	1.7529	2.7139	4.1374		2.4064	2.8489	4.4053	4.7523	4.7523
H5	1.0843	2.1333	2.7875	2.4064		3.0793	2.4864	3.5505	3.5505
H6	2.0877	1.0877	2.2261	2.8489	3.0793		3.1223	2.5938	2.5938
H7	2.6540	2.1649	1.0931	4.4053	2.4864	3.1223		1.7693	1.7693
H8	3.2225	2.1549	1.0955	4.7523	3.5505	2.5938	1.7693		1.7583
H9	3.2225	2.1549	1.0955	4.7523	3.5505	2.5938	1.7693	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.666	C1	C2	H6	118.798
C2	C1	Cl4	122.535	C2	C1	H5	123.525
C2	C3	H7	112.006	C2	C3	H8	111.048
C2	C3	H9	111.048	C3	C2	H6	117.537
Cl4	C1	H5	113.940	H7	C3	H8	107.885
H7	C3	H9	107.885	H8	C3	H9	106.747

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

using model chemistry: wB97X-D/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	-0.404
2	C	0.214
3	C	-0.747
4	Cl	0.061
5	H	0.191
6	H	0.172
7	H	0.164
8	H	0.174
9	H	0.174

	x	y	z	Total
	2.176	0.027	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	10.026	-1.026	0.000
y	-1.026	6.363	0.000
z	0.000	0.000	4.901

<r²>	143.936
(<r²>)^1/2	11.997

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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