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	hartrees
Energy at 0K	-570.708789
Energy at 298.15K	-570.713265
Nuclear repulsion energy	138.344717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3125	0.57
2	A'	3394	3101	0.52
3	A'	3383	3091	22.94
4	A'	3235	2956	0.14
5	A'	1783	1629	16.03
6	A'	1626	1485	6.52
7	A'	1520	1388	2.07
8	A'	1349	1232	1.01
9	A'	1306	1193	19.75
10	A'	1159	1059	1.23
11	A'	1018	930	22.91
12	A'	857	783	24.41
13	A'	424	388	3.98
14	A'	248	226	0.52
15	A"	3380	3088	0.02
16	A"	1619	1479	5.94
17	A"	1113	1017	1.13
18	A"	996	910	33.17
19	A"	753	688	0.00
20	A"	228	209	0.00
21	A"	177	161	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.466	0.000
C2	0.961	-0.478	0.000
C3	2.452	-0.142	0.000
Cl4	-1.756	0.065	0.000
H5	0.189	1.556	0.000
H6	0.685	-1.549	0.000
H7	2.615	0.952	0.000
H8	2.945	-0.575	0.895
H9	2.945	-0.575	-0.895

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3473	2.5264	1.8016	1.1057	2.1281	2.6595	3.2494	3.2494
C2	1.3473		1.5286	2.7710	2.1752	1.1058	2.1861	2.1788	2.1788
C3	2.5264	1.5286		4.2135	2.8289	2.2590	1.1055	1.1095	1.1095
Cl4	1.8016	2.7710	4.2135		2.4509	2.9261	4.4601	4.8284	4.8284
H5	1.1057	2.1752	2.8289	2.4509		3.1437	2.4998	3.5965	3.5965
H6	2.1281	1.1058	2.2590	2.9261	3.1437		3.1586	2.6190	2.6190
H7	2.6595	2.1861	1.1055	4.4601	2.4998	3.1586		1.7998	1.7998
H8	3.2494	2.1788	1.1095	4.8284	3.5965	2.6190	1.7998		1.7893
H9	3.2494	2.1788	1.1095	4.8284	3.5965	2.6190	1.7998	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.795	C1	C2	H6	120.030
C2	C1	Cl4	122.630	C2	C1	H5	124.652
C2	C3	H7	111.168	C2	C3	H8	110.350
C2	C3	H9	110.350	C3	C2	H6	117.175
Cl4	C1	H5	112.718	H7	C3	H8	108.695
H7	C3	H9	108.695	H8	C3	H9	107.483

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

using model chemistry: PBEPBE/STO-3G

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	-0.064
2	C	-0.074
3	C	-0.235
4	Cl	-0.117
5	H	0.110
6	H	0.099
7	H	0.091
8	H	0.095
9	H	0.095

	x	y	z	Total
	2.289	0.182	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	5.924	-0.545	0.000
y	-0.545	2.856	0.000
z	0.000	0.000	1.265

<r²>	147.864
(<r²>)^1/2	12.160

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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