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	hartrees
Energy at 0K	-576.451044
Energy at 298.15K	-576.455951
HF Energy	-575.973204
Nuclear repulsion energy	141.895826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3081	9.69
2	A'	3288	3037	7.29
3	A'	3235	2988	16.06
4	A'	3148	2907	22.85
5	A'	1817	1678	16.07
6	A'	1581	1460	9.41
7	A'	1511	1395	2.10
8	A'	1394	1288	5.09
9	A'	1354	1251	14.60
10	A'	1177	1087	1.27
11	A'	1020	943	26.29
12	A'	860	795	33.77
13	A'	444	410	4.15
14	A'	272	251	0.79
15	A"	3214	2969	18.71
16	A"	1568	1449	7.33
17	A"	1133	1047	0.72
18	A"	1021	943	50.49
19	A"	822	759	0.56
20	A"	246	228	0.18
21	A"	201	186	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.916	-0.502	0.000
C3	2.389	-0.225	0.000
Cl4	-1.705	0.128	0.000
H5	0.229	1.505	0.000
H6	0.603	-1.539	0.000
H7	2.593	0.845	0.000
H8	2.864	-0.663	0.879
H9	2.864	-0.663	-0.879

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3220	2.4827	1.7354	1.0792	2.0794	2.6229	3.1964	3.1964
C2	1.3220		1.4987	2.6959	2.1218	1.0832	2.1511	2.1432	2.1432
C3	2.4827	1.4987		4.1092	2.7671	2.2174	1.0892	1.0910	1.0910
Cl4	1.7354	2.6959	4.1092		2.3749	2.8472	4.3576	4.7198	4.7198
H5	1.0792	2.1218	2.7671	2.3749		3.0674	2.4541	3.5236	3.5236
H6	2.0794	1.0832	2.2174	2.8472	3.0674		3.1056	2.5793	2.5793
H7	2.6229	2.1511	1.0892	4.3576	2.4541	3.1056		1.7664	1.7664
H8	3.1964	2.1432	1.0910	4.7198	3.5236	2.5793	1.7664		1.7576
H9	3.1964	2.1432	1.0910	4.7198	3.5236	2.5793	1.7664	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.200	C1	C2	H6	119.333
C2	C1	Cl4	123.142	C2	C1	H5	123.853
C2	C3	H7	111.471	C2	C3	H8	110.716
C2	C3	H9	110.716	C3	C2	H6	117.467
Cl4	C1	H5	113.005	H7	C3	H8	108.237
H7	C3	H9	108.237	H8	C3	H9	107.320

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

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

States and conformations

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