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	hartrees
Energy at 0K	-576.639596
Energy at 298.15K	-576.644417
HF Energy	-576.026461
Nuclear repulsion energy	141.336924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3093	10.75
2	A'	3198	3054	8.11
3	A'	3147	3006	17.64
4	A'	3059	2922	24.41
5	A'	1733	1656	18.33
6	A'	1517	1449	8.62
7	A'	1445	1380	1.77
8	A'	1340	1280	4.24
9	A'	1302	1244	16.41
10	A'	1135	1084	0.70
11	A'	988	943	26.80
12	A'	837	800	29.59
13	A'	431	412	3.06
14	A'	262	250	0.74
15	A"	3125	2985	19.43
16	A"	1503	1435	6.74
17	A"	1081	1032	1.09
18	A"	971	928	51.31
19	A"	767	733	0.68
20	A"	235	225	0.35
21	A"	194	185	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.455	0.000
C2	0.916	-0.512	0.000
C3	2.397	-0.240	0.000
Cl4	-1.709	0.138	0.000
H5	0.241	1.513	0.000
H6	0.591	-1.551	0.000
H7	2.603	0.835	0.000
H8	2.871	-0.681	0.884
H9	2.871	-0.681	-0.884

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3321	2.4959	1.7383	1.0842	2.0913	2.6307	3.2123	3.2123
C2	1.3321		1.5063	2.7041	2.1343	1.0882	2.1594	2.1530	2.1530
C3	2.4959	1.5063		4.1236	2.7787	2.2320	1.0945	1.0962	1.0962
Cl4	1.7383	2.7041	4.1236		2.3854	2.8533	4.3682	4.7365	4.7365
H5	1.0842	2.1343	2.7787	2.3854		3.0833	2.4577	3.5379	3.5379
H6	2.0913	1.0882	2.2320	2.8533	3.0833		3.1213	2.5960	2.5960
H7	2.6307	2.1594	1.0945	4.3682	2.4577	3.1213		1.7759	1.7759
H8	3.2123	2.1530	1.0962	4.7365	3.5379	2.5960	1.7759		1.7682
H9	3.2123	2.1530	1.0962	4.7365	3.5379	2.5960	1.7759	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.000	C1	C2	H6	119.204
C2	C1	Cl4	122.904	C2	C1	H5	123.759
C2	C3	H7	111.269	C2	C3	H8	110.650
C2	C3	H9	110.650	C3	C2	H6	117.796
Cl4	C1	H5	113.337	H7	C3	H8	108.317
H7	C3	H9	108.317	H8	C3	H9	107.514

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

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

States and conformations

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