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	hartrees
Energy at 0K	-577.374924
Energy at 298.15K	-577.379578
Nuclear repulsion energy	137.522521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3158	8.10
2	A'	3110	3086	9.97
3	A'	3048	3025	19.84
4	A'	2958	2935	31.69
5	A'	1652	1639	19.43
6	A'	1496	1484	10.82
7	A'	1424	1413	0.81
8	A'	1308	1298	2.15
9	A'	1248	1239	26.64
10	A'	1091	1083	3.39
11	A'	952	944	22.76
12	A'	722	717	50.74
13	A'	390	387	9.78
14	A'	248	246	0.62
15	A"	3009	2986	24.90
16	A"	1489	1477	8.93
17	A"	1064	1056	0.17
18	A"	939	931	59.80
19	A"	753	747	3.05
20	A"	223	221	0.06
21	A"	196	195	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.474	0.000
C2	1.001	-0.417	0.000
C3	2.465	-0.017	0.000
Cl4	-1.778	-0.032	0.000
H5	0.096	1.559	0.000
H6	0.776	-1.489	0.000
H7	2.592	1.078	0.000
H8	2.983	-0.422	0.888
H9	2.983	-0.422	-0.888

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3406	2.5131	1.8489	1.0889	2.1107	2.6615	3.2393	3.2393
C2	1.3406		1.5168	2.8060	2.1737	1.0953	2.1828	2.1719	2.1719
C3	2.5131	1.5168		4.2427	2.8452	2.2402	1.1022	1.1057	1.1057
Cl4	1.8489	2.8060	4.2427		2.4584	2.9398	4.5091	4.8593	4.8593
H5	1.0889	2.1737	2.8452	2.4584		3.1227	2.5424	3.6129	3.6129
H6	2.1107	1.0953	2.2402	2.9398	3.1227		3.1443	2.6078	2.6078
H7	2.6615	2.1828	1.1022	4.5091	2.5424	3.1443		1.7867	1.7867
H8	3.2393	2.1719	1.1057	4.8593	3.6129	2.6078	1.7867		1.7767
H9	3.2393	2.1719	1.1057	4.8593	3.6129	2.6078	1.7867	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.042	C1	C2	H6	119.773
C2	C1	Cl4	122.426	C2	C1	H5	126.626
C2	C3	H7	111.936	C2	C3	H8	110.850
C2	C3	H9	110.850	C3	C2	H6	117.184
Cl4	C1	H5	110.947	H7	C3	H8	108.044
H7	C3	H9	108.044	H8	C3	H9	106.921

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

using model chemistry: BLYP/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	-0.308
2	C	0.013
3	C	-0.417
4	Cl	-0.005
5	H	0.158
6	H	0.132
7	H	0.136
8	H	0.146
9	H	0.146

	x	y	z	Total
	2.569	0.261	0.000	2.582
CHELPG
AIM
ESP

	x	y	z
x	10.066	-0.467	0.000
y	-0.467	5.326	0.000
z	0.000	0.000	3.155

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-31G

States and conformations

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