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	hartrees
Energy at 0K	-576.580632
Energy at 298.15K	-576.585434
HF Energy	-575.984005
Nuclear repulsion energy	141.196043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3098	10.07
2	A'	3237	3060	8.67
3	A'	3183	3009	18.95
4	A'	3093	2924	28.66
5	A'	1735	1640	16.30
6	A'	1540	1456	9.00
7	A'	1467	1387	1.98
8	A'	1355	1281	4.89
9	A'	1318	1246	16.98
10	A'	1146	1083	0.62
11	A'	992	937	24.82
12	A'	833	788	32.08
13	A'	429	405	3.52
14	A'	263	249	0.67
15	A"	3163	2990	18.42
16	A"	1522	1439	6.25
17	A"	1089	1030	2.05
18	A"	969	917	52.88
19	A"	766	724	0.95
20	A"	233	221	0.43
21	A"	190	179	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.453	0.000
C2	0.922	-0.513	0.000
C3	2.400	-0.236	0.000
Cl4	-1.713	0.137	0.000
H5	0.237	1.508	0.000
H6	0.604	-1.551	0.000
H7	2.603	0.835	0.000
H8	2.874	-0.675	0.881
H9	2.874	-0.675	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3359	2.4973	1.7422	1.0812	2.0931	2.6308	3.2109	3.2109
C2	1.3359		1.5039	2.7144	2.1343	1.0849	2.1551	2.1478	2.1478
C3	2.4973	1.5039		4.1303	2.7786	2.2254	1.0908	1.0922	1.0922
Cl4	1.7422	2.7144	4.1303		2.3842	2.8670	4.3723	4.7413	4.7413
H5	1.0812	2.1343	2.7786	2.3842		3.0807	2.4593	3.5349	3.5349
H6	2.0931	1.0849	2.2254	2.8670	3.0807		3.1125	2.5874	2.5874
H7	2.6308	2.1551	1.0908	4.3723	2.4593	3.1125		1.7695	1.7695
H8	3.2109	2.1478	1.0922	4.7413	3.5349	2.5874	1.7695		1.7614
H9	3.2109	2.1478	1.0922	4.7413	3.5349	2.5874	1.7695	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.031	C1	C2	H6	119.327
C2	C1	Cl4	123.191	C2	C1	H5	123.673
C2	C3	H7	111.326	C2	C3	H8	110.645
C2	C3	H9	110.645	C3	C2	H6	117.642
Cl4	C1	H5	113.136	H7	C3	H8	108.306
H7	C3	H9	108.306	H8	C3	H9	107.485

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

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

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/6-31+G**

States and conformations

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