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	hartrees
Energy at 0K	-576.568585
Energy at 298.15K	-576.573421
HF Energy	-575.981227
Nuclear repulsion energy	141.495724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3088	10.25
2	A'	3255	3052	8.81
3	A'	3207	3007	17.61
4	A'	3114	2919	24.08
5	A'	1763	1653	18.35
6	A'	1555	1458	6.93
7	A'	1478	1386	1.64
8	A'	1364	1279	5.10
9	A'	1327	1244	16.14
10	A'	1153	1081	0.75
11	A'	1001	938	22.66
12	A'	845	792	27.50
13	A'	433	406	3.29
14	A'	265	248	0.82
15	A"	3187	2988	20.71
16	A"	1541	1445	5.05
17	A"	1101	1032	0.74
18	A"	988	926	42.32
19	A"	780	731	0.37
20	A"	238	223	0.12
21	A"	194	181	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.919	-0.513	0.000
C3	2.395	-0.233	0.000
Cl4	-1.710	0.136	0.000
H5	0.241	1.504	0.000
H6	0.602	-1.549	0.000
H7	2.594	0.838	0.000
H8	2.872	-0.669	0.879
H9	2.872	-0.669	-0.879

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3315	2.4905	1.7383	1.0801	2.0884	2.6228	3.2051	3.2051
C2	1.3315		1.5019	2.7076	2.1276	1.0835	2.1516	2.1470	2.1470
C3	2.4905	1.5019		4.1209	2.7673	2.2235	1.0894	1.0911	1.0911
Cl4	1.7383	2.7076	4.1209		2.3818	2.8609	4.3605	4.7337	4.7337
H5	1.0801	2.1276	2.7673	2.3818		3.0740	2.4459	3.5236	3.5236
H6	2.0884	1.0835	2.2235	2.8609	3.0740		3.1086	2.5878	2.5878
H7	2.6228	2.1516	1.0894	4.3605	2.4459	3.1086		1.7665	1.7665
H8	3.2051	2.1470	1.0911	4.7337	3.5236	2.5878	1.7665		1.7587
H9	3.2051	2.1470	1.0911	4.7337	3.5236	2.5878	1.7665	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.924	C1	C2	H6	119.353
C2	C1	Cl4	123.225	C2	C1	H5	123.484
C2	C3	H7	111.267	C2	C3	H8	110.796
C2	C3	H9	110.796	C3	C2	H6	117.723
Cl4	C1	H5	113.291	H7	C3	H8	108.219
H7	C3	H9	108.219	H8	C3	H9	107.405

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

using model chemistry: CCD/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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All results from a given calculation for C3H5Cl (1-chloro-1-propene(E))

using model chemistry: CCD/6-31G**

States and conformations

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