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	hartrees
Energy at 0K	-576.533003
Energy at 298.15K	-576.537805
HF Energy	-575.972263
Nuclear repulsion energy	141.120782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3088	9.96
2	A'	3199	3046	8.30
3	A'	3146	2996	17.03
4	A'	3062	2916	23.63
5	A'	1741	1658	15.03
6	A'	1542	1469	8.66
7	A'	1470	1400	2.13
8	A'	1352	1288	4.72
9	A'	1317	1254	13.81
10	A'	1147	1092	1.09
11	A'	996	948	24.37
12	A'	836	797	30.34
13	A'	431	410	3.76
14	A'	264	252	0.73
15	A"	3127	2978	19.76
16	A"	1529	1456	6.64
17	A"	1095	1043	0.30
18	A"	972	926	46.92
19	A"	771	734	0.66
20	A"	237	225	0.18
21	A"	192	183	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.467	0.000
C2	0.921	-0.506	0.000
C3	2.408	-0.247	0.000
Cl4	-1.719	0.135	0.000
H5	0.245	1.525	0.000
H6	0.591	-1.545	0.000
H7	2.633	0.825	0.000
H8	2.890	-0.691	0.881
H9	2.890	-0.691	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3403	2.5114	1.7508	1.0862	2.0972	2.6567	3.2362	3.2362
C2	1.3403		1.5086	2.7171	2.1410	1.0902	2.1679	2.1651	2.1651
C3	2.5114	1.5086		4.1443	2.7961	2.2325	1.0956	1.0983	1.0983
Cl4	1.7508	2.7171	4.1443		2.4065	2.8563	4.4059	4.7651	4.7651
H5	1.0862	2.1410	2.7961	2.4065		3.0898	2.4879	3.5618	3.5618
H6	2.0972	1.0902	2.2325	2.8563	3.0898		3.1280	2.6062	2.6062
H7	2.6567	2.1679	1.0956	4.4059	2.4879	3.1280		1.7724	1.7724
H8	3.2362	2.1651	1.0983	4.7651	3.5618	2.6062	1.7724		1.7620
H9	3.2362	2.1651	1.0983	4.7651	3.5618	2.6062	1.7724	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.552	C1	C2	H6	118.931
C2	C1	Cl4	122.491	C2	C1	H5	123.523
C2	C3	H7	111.722	C2	C3	H8	111.331
C2	C3	H9	111.331	C3	C2	H6	117.517
Cl4	C1	H5	113.986	H7	C3	H8	107.777
H7	C3	H9	107.777	H8	C3	H9	106.668

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

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

States and conformations

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