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	hartrees
Energy at 0K	-577.591591
Energy at 298.15K	-577.596392
HF Energy	-577.591591
Nuclear repulsion energy	141.422051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3092	8.87
2	A'	3156	3053	5.71
3	A'	3097	2997	15.10
4	A'	3019	2920	26.26
5	A'	1693	1638	15.32
6	A'	1489	1440	10.40
7	A'	1416	1370	1.41
8	A'	1323	1280	1.78
9	A'	1272	1230	19.93
10	A'	1111	1075	0.71
11	A'	962	931	32.35
12	A'	792	767	40.78
13	A'	421	407	5.35
14	A'	258	249	0.73
15	A"	3061	2962	14.28
16	A"	1479	1431	7.10
17	A"	1070	1036	0.96
18	A"	961	930	45.89
19	A"	787	762	0.96
20	A"	235	227	0.29
21	A"	203	196	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.927	-0.493	0.000
C3	2.399	-0.208	0.000
Cl4	-1.715	0.115	0.000
H5	0.214	1.510	0.000
H6	0.623	-1.533	0.000
H7	2.602	0.862	0.000
H8	2.877	-0.647	0.878
H9	2.877	-0.647	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3231	2.4880	1.7475	1.0801	2.0800	2.6344	3.2025	3.2025
C2	1.3231		1.4993	2.7108	2.1258	1.0838	2.1545	2.1443	2.1443
C3	2.4880	1.4993		4.1265	2.7795	2.2156	1.0894	1.0921	1.0921
Cl4	1.7475	2.7108	4.1265		2.3805	2.8605	4.3811	4.7368	4.7368
H5	1.0801	2.1258	2.7795	2.3805		3.0705	2.4743	3.5379	3.5379
H6	2.0800	1.0838	2.2156	2.8605	3.0705		3.1071	2.5760	2.5760
H7	2.6344	2.1545	1.0894	4.3811	2.4743	3.1071		1.7679	1.7679
H8	3.2025	2.1443	1.0921	4.7368	3.5379	2.5760	1.7679		1.7563
H9	3.2025	2.1443	1.0921	4.7368	3.5379	2.5760	1.7679	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.535	C1	C2	H6	119.247
C2	C1	Cl4	123.380	C2	C1	H5	124.084
C2	C3	H7	111.689	C2	C3	H8	110.698
C2	C3	H9	110.698	C3	C2	H6	117.217
Cl4	C1	H5	112.536	H7	C3	H8	108.273
H7	C3	H9	108.273	H8	C3	H9	107.048

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.381
2	C	-0.151
3	C	-0.576
4	Cl	-0.212
5	H	0.343
6	H	0.355
7	H	0.209
8	H	0.206
9	H	0.206

	x	y	z	Total
	2.059	0.034	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	11.349	-0.882	0.000
y	-0.882	7.231	0.000
z	0.000	0.000	5.976

<r²>	144.110
(<r²>)^1/2	12.005

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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