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	hartrees
Energy at 0K	-576.645003
Energy at 298.15K	-576.649808
HF Energy	-576.026312
Nuclear repulsion energy	141.150301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3082	11.23
2	A'	3188	3041	8.36
3	A'	3135	2991	18.31
4	A'	3050	2910	25.95
5	A'	1719	1640	15.59
6	A'	1514	1445	8.52
7	A'	1441	1375	1.89
8	A'	1335	1273	4.20
9	A'	1297	1238	16.96
10	A'	1132	1080	0.71
11	A'	983	938	26.76
12	A'	829	791	32.71
13	A'	428	408	3.38
14	A'	260	248	0.74
15	A"	3114	2971	20.49
16	A"	1500	1431	6.55
17	A"	1077	1027	1.12
18	A"	966	921	50.43
19	A"	759	724	1.08
20	A"	235	224	0.35
21	A"	194	185	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.457	0.000
C2	0.919	-0.511	0.000
C3	2.400	-0.237	0.000
Cl4	-1.712	0.135	0.000
H5	0.236	1.516	0.000
H6	0.596	-1.551	0.000
H7	2.607	0.838	0.000
H8	2.874	-0.680	0.885
H9	2.874	-0.680	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3343	2.4988	1.7418	1.0846	2.0943	2.6347	3.2148	3.2148
C2	1.3343		1.5069	2.7085	2.1384	1.0888	2.1612	2.1529	2.1529
C3	2.4988	1.5069		4.1290	2.7852	2.2320	1.0951	1.0968	1.0968
Cl4	1.7418	2.7085	4.1290		2.3874	2.8578	4.3757	4.7409	4.7409
H5	1.0846	2.1384	2.7852	2.3874		3.0875	2.4660	3.5444	3.5444
H6	2.0943	1.0888	2.2320	2.8578	3.0875		3.1228	2.5944	2.5944
H7	2.6347	2.1612	1.0951	4.3757	2.4660	3.1228		1.7773	1.7773
H8	3.2148	2.1529	1.0968	4.7409	3.5444	2.5944	1.7773		1.7694
H9	3.2148	2.1529	1.0968	4.7409	3.5444	2.5944	1.7773	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.041	C1	C2	H6	119.257
C2	C1	Cl4	122.851	C2	C1	H5	123.934
C2	C3	H7	111.335	C2	C3	H8	110.569
C2	C3	H9	110.569	C3	C2	H6	117.702
Cl4	C1	H5	113.215	H7	C3	H8	108.355
H7	C3	H9	108.355	H8	C3	H9	107.536

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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