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	hartrees
Energy at 0K	-576.527652
Energy at 298.15K	-576.532469
HF Energy	-575.972451
Nuclear repulsion energy	141.279740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3078	9.36
2	A'	3208	3037	7.84
3	A'	3161	2992	15.64
4	A'	3074	2909	21.23
5	A'	1757	1663	17.40
6	A'	1546	1463	8.91
7	A'	1474	1395	2.14
8	A'	1358	1285	4.58
9	A'	1323	1252	13.26
10	A'	1151	1089	1.07
11	A'	1001	947	24.06
12	A'	844	799	28.01
13	A'	433	410	3.49
14	A'	266	251	0.73
15	A"	3141	2973	17.84
16	A"	1532	1450	7.01
17	A"	1099	1041	0.27
18	A"	976	924	47.83
19	A"	778	737	0.39
20	A"	237	225	0.18
21	A"	193	182	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.467	0.000
C2	0.919	-0.506	0.000
C3	2.405	-0.248	0.000
Cl4	-1.717	0.136	0.000
H5	0.246	1.524	0.000
H6	0.588	-1.544	0.000
H7	2.631	0.823	0.000
H8	2.887	-0.692	0.881
H9	2.887	-0.692	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3379	2.5092	1.7483	1.0856	2.0945	2.6547	3.2336	3.2336
C2	1.3379		1.5082	2.7127	2.1385	1.0896	2.1669	2.1645	2.1645
C3	2.5092	1.5082		4.1398	2.7938	2.2317	1.0949	1.0977	1.0977
Cl4	1.7483	2.7127	4.1398		2.4038	2.8516	4.4014	4.7602	4.7602
H5	1.0856	2.1385	2.7938	2.4038		3.0868	2.4860	3.5591	3.5591
H6	2.0945	1.0896	2.2317	2.8516	3.0868		3.1265	2.6055	2.6055
H7	2.6547	2.1669	1.0949	4.4014	2.4860	3.1265		1.7713	1.7713
H8	3.2336	2.1645	1.0977	4.7602	3.5591	2.6055	1.7713		1.7610
H9	3.2336	2.1645	1.0977	4.7602	3.5591	2.6055	1.7713	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.565	C1	C2	H6	118.915
C2	C1	Cl4	122.479	C2	C1	H5	123.537
C2	C3	H7	111.709	C2	C3	H8	111.344
C2	C3	H9	111.344	C3	C2	H6	117.520
Cl4	C1	H5	113.984	H7	C3	H8	107.769
H7	C3	H9	107.769	H8	C3	H9	106.671

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))