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	hartrees
Energy at 0K	-577.408101
Energy at 298.15K	-577.412882
Nuclear repulsion energy	141.346667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3093	10.21
2	A'	3195	3057	8.64
3	A'	3142	3005	14.84
4	A'	3048	2916	26.14
5	A'	1728	1653	17.00
6	A'	1512	1447	10.60
7	A'	1436	1374	1.64
8	A'	1332	1274	4.17
9	A'	1288	1232	15.44
10	A'	1129	1080	1.05
11	A'	978	936	36.91
12	A'	816	780	38.84
13	A'	426	408	5.09
14	A'	257	246	0.68
15	A"	3107	2973	17.35
16	A"	1502	1437	8.21
17	A"	1071	1024	0.02
18	A"	969	927	50.92
19	A"	776	742	0.80
20	A"	236	226	0.21
21	A"	202	193	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.923	-0.507	0.000
C3	2.394	-0.230	0.000
Cl4	-1.712	0.133	0.000
H5	0.229	1.512	0.000
H6	0.606	-1.548	0.000
H7	2.607	0.843	0.000
H8	2.876	-0.673	0.881
H9	2.876	-0.673	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3302	2.4895	1.7411	1.0855	2.0894	2.6367	3.2112	3.2112
C2	1.3302		1.4972	2.7110	2.1349	1.0888	2.1587	2.1492	2.1492
C3	2.4895	1.4972		4.1221	2.7796	2.2215	1.0946	1.0976	1.0976
Cl4	1.7411	2.7110	4.1221		2.3811	2.8631	4.3771	4.7405	4.7405
H5	1.0855	2.1349	2.7796	2.3811		3.0838	2.4707	3.5439	3.5439
H6	2.0894	1.0888	2.2215	2.8631	3.0838		3.1186	2.5876	2.5876
H7	2.6367	2.1587	1.0946	4.3771	2.4707	3.1186		1.7744	1.7744
H8	3.2112	2.1492	1.0976	4.7405	3.5439	2.5876	1.7744		1.7630
H9	3.2112	2.1492	1.0976	4.7405	3.5439	2.5876	1.7744	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.298	C1	C2	H6	119.147
C2	C1	Cl4	123.385	C2	C1	H5	123.890
C2	C3	H7	111.855	C2	C3	H8	110.901
C2	C3	H9	110.901	C3	C2	H6	117.555
Cl4	C1	H5	112.725	H7	C3	H8	108.070
H7	C3	H9	108.070	H8	C3	H9	106.848

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

using model chemistry: B3PW91/6-31G*

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	-0.303
2	C	-0.071
3	C	-0.558
4	Cl	-0.021
5	H	0.207
6	H	0.184
7	H	0.183
8	H	0.190
9	H	0.190

	x	y	z	Total
	2.068	0.019	0.000	2.068
CHELPG
AIM
ESP

	x	y	z
x	9.461	-0.929	0.000
y	-0.929	5.607	0.000
z	0.000	0.000	3.533

<r²>	143.597
(<r²>)^1/2	11.983

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

using model chemistry: B3PW91/6-31G*

States and conformations

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