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	hartrees
Energy at 0K	-577.190055
Energy at 298.15K	-577.194857
HF Energy	-577.019230
Nuclear repulsion energy	141.201896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3092	10.23
2	A'	3216	3053	7.61
3	A'	3161	3000	16.21
4	A'	3074	2918	24.71
5	A'	1723	1636	17.54
6	A'	1539	1461	8.98
7	A'	1462	1388	1.79
8	A'	1347	1279	4.42
9	A'	1306	1240	16.90
10	A'	1140	1082	1.45
11	A'	986	936	29.67
12	A'	820	778	38.28
13	A'	427	406	4.95
14	A'	261	247	0.72
15	A"	3134	2974	18.86
16	A"	1528	1451	6.75
17	A"	1090	1035	0.12
18	A"	977	927	46.00
19	A"	774	734	0.80
20	A"	237	225	0.13
21	A"	202	192	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.465	0.000
C2	0.927	-0.499	0.000
C3	2.407	-0.228	0.000
Cl4	-1.721	0.122	0.000
H5	0.237	1.521	0.000
H6	0.605	-1.537	0.000
H7	2.623	0.843	0.000
H8	2.893	-0.667	0.878
H9	2.893	-0.667	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3367	2.5042	1.7544	1.0829	2.0908	2.6505	3.2280	3.2280
C2	1.3367		1.5045	2.7192	2.1343	1.0866	2.1630	2.1599	2.1599
C3	2.5042	1.5045		4.1420	2.7865	2.2267	1.0924	1.0955	1.0955
Cl4	1.7544	2.7192	4.1420		2.4063	2.8569	4.4033	4.7622	4.7622
H5	1.0829	2.1343	2.7865	2.4063		3.0799	2.4805	3.5512	3.5512
H6	2.0908	1.0866	2.2267	2.8569	3.0799		3.1202	2.6001	2.6001
H7	2.6505	2.1630	1.0924	4.4033	2.4805	3.1202		1.7673	1.7673
H8	3.2280	2.1599	1.0955	4.7622	3.5512	2.6001	1.7673		1.7558
H9	3.2280	2.1599	1.0955	4.7622	3.5512	2.6001	1.7673	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.515	C1	C2	H6	118.898
C2	C1	Cl4	122.640	C2	C1	H5	123.450
C2	C3	H7	111.820	C2	C3	H8	111.375
C2	C3	H9	111.375	C3	C2	H6	117.586
Cl4	C1	H5	113.910	H7	C3	H8	107.753
H7	C3	H9	107.753	H8	C3	H9	106.515

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.266
2	C	-0.063
3	C	-0.502
4	Cl	-0.036
5	H	0.191
6	H	0.168
7	H	0.165
8	H	0.172
9	H	0.172

	x	y	z	Total
	2.050	0.045	0.000	2.050
CHELPG
AIM
ESP

	x	y	z
x	9.214	-0.868	0.000
y	-0.868	5.532	0.000
z	0.000	0.000	3.485

<r²>	144.086
(<r²>)^1/2	12.004

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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