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	hartrees
Energy at 0K	-576.256756
Energy at 298.15K	-576.261481
HF Energy	-575.903509
Nuclear repulsion energy	137.777794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3097	6.48
2	A'	3159	3031	8.83
3	A'	3094	2969	21.60
4	A'	3016	2894	24.69
5	A'	1713	1644	21.55
6	A'	1550	1488	8.60
7	A'	1481	1421	2.53
8	A'	1354	1300	0.97
9	A'	1300	1247	24.75
10	A'	1129	1083	2.24
11	A'	982	943	12.18
12	A'	762	731	28.94
13	A'	404	388	4.39
14	A'	255	245	0.85
15	A"	3082	2958	23.57
16	A"	1536	1474	7.70
17	A"	1114	1069	0.12
18	A"	971	932	59.71
19	A"	787	755	1.18
20	A"	226	217	0.11
21	A"	182	174	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.471	0.000
C2	0.991	-0.435	0.000
C3	2.464	-0.055	0.000
Cl4	-1.774	-0.003	0.000
H5	0.130	1.551	0.000
H6	0.751	-1.503	0.000
H7	2.591	1.040	0.000
H8	2.974	-0.459	0.891
H9	2.974	-0.459	-0.891

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3423	2.5195	1.8357	1.0883	2.1115	2.6531	3.2407	3.2407
C2	1.3423		1.5216	2.7979	2.1649	1.0942	2.1767	2.1741	2.1741
C3	2.5195	1.5216		4.2380	2.8336	2.2429	1.1024	1.1031	1.1031
Cl4	1.8357	2.7979	4.2380		2.4572	2.9366	4.4877	4.8518	4.8518
H5	1.0883	2.1649	2.8336	2.4572		3.1166	2.5140	3.5952	3.5952
H6	2.1115	1.0942	2.2429	2.9366	3.1166		3.1388	2.6119	2.6119
H7	2.6531	2.1767	1.1024	4.4877	2.5140	3.1388		1.7857	1.7857
H8	3.2407	2.1741	1.1031	4.8518	3.5952	2.6119	1.7857		1.7813
H9	3.2407	2.1741	1.1031	4.8518	3.5952	2.6119	1.7857	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.099	C1	C2	H6	119.787
C2	C1	Cl4	122.617	C2	C1	H5	125.588
C2	C3	H7	111.089	C2	C3	H8	110.843
C2	C3	H9	110.843	C3	C2	H6	117.114
Cl4	C1	H5	111.794	H7	C3	H8	108.124
H7	C3	H9	108.124	H8	C3	H9	107.689

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))