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	hartrees
Energy at 0K	-34.822268
Energy at 298.15K	-34.827000
Nuclear repulsion energy	57.728322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3116	12.25
2	A'	3143	3063	13.90
3	A'	3086	3008	26.12
4	A'	2984	2908	39.67
5	A'	1663	1621	18.34
6	A'	1512	1473	13.38
7	A'	1439	1402	2.67
8	A'	1316	1282	3.56
9	A'	1260	1228	22.76
10	A'	1110	1082	2.41
11	A'	961	937	26.31
12	A'	754	735	51.33
13	A'	401	390	7.66
14	A'	249	243	0.62
15	A"	3054	2977	32.16
16	A"	1505	1467	12.11
17	A"	1076	1049	0.36
18	A"	958	933	75.71
19	A"	769	750	4.57
20	A"	227	221	0.33
21	A"	194	189	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.474	0.000
C2	0.989	-0.439	0.000
C3	2.463	-0.059	0.000
Cl4	-1.771	0.000	0.000
H5	0.122	1.553	0.000
H6	0.742	-1.501	0.000
H7	2.603	1.028	0.000
H8	2.969	-0.470	0.885
H9	2.969	-0.470	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3463	2.5197	1.8337	1.0854	2.1102	2.6609	3.2387	3.2387
C2	1.3463		1.5217	2.7952	2.1725	1.0904	2.1810	2.1687	2.1687
C3	2.5197	1.5217		4.2344	2.8421	2.2450	1.0965	1.0994	1.0994
Cl4	1.8337	2.7952	4.2344		2.4485	2.9275	4.4931	4.8449	4.8449
H5	1.0854	2.1725	2.8421	2.4485		3.1162	2.5354	3.6029	3.6029
H6	2.1102	1.0904	2.2450	2.9275	3.1162		3.1401	2.6084	2.6084
H7	2.6609	2.1810	1.0965	4.4931	2.5354	3.1401		1.7788	1.7788
H8	3.2387	2.1687	1.0994	4.8449	3.6029	2.6084	1.7788		1.7703
H9	3.2387	2.1687	1.0994	4.8449	3.6029	2.6084	1.7788	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.818	C1	C2	H6	119.624
C2	C1	Cl4	122.291	C2	C1	H5	126.274
C2	C3	H7	111.790	C2	C3	H8	110.626
C2	C3	H9	110.626	C3	C2	H6	117.558
Cl4	C1	H5	111.435	H7	C3	H8	108.201
H7	C3	H9	108.201	H8	C3	H9	107.239

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.421
2	C	0.178
3	C	-0.593
4	Cl	-0.025
5	H	0.197
6	H	0.164
7	H	0.166
8	H	0.167
9	H	0.167

	x	y	z	Total
	2.622	0.204	0.000	2.630
CHELPG
AIM
ESP

	x	y	z
x	10.415	-0.665	0.000
y	-0.665	5.871	0.000
z	0.000	0.000	3.808

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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