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	hartrees
Energy at 0K	-574.636857
Energy at 298.15K	-574.641644
Nuclear repulsion energy	139.457202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3138	4.92
2	A'	3217	3071	2.38
3	A'	3157	3013	9.78
4	A'	3067	2928	14.40
5	A'	1737	1658	18.17
6	A'	1553	1483	16.00
7	A'	1469	1402	4.37
8	A'	1357	1296	2.47
9	A'	1286	1227	22.75
10	A'	1127	1076	4.90
11	A'	981	937	22.44
12	A'	760	725	47.61
13	A'	414	395	8.39
14	A'	257	245	0.60
15	A"	3126	2984	10.53
16	A"	1549	1478	12.80
17	A"	1111	1061	1.16
18	A"	986	941	84.56
19	A"	809	773	2.07
20	A"	233	222	0.43
21	A"	197	188	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	0.976	-0.408	0.000
C3	2.430	-0.024	0.000
Cl4	-1.747	-0.035	0.000
H5	0.108	1.556	0.000
H6	0.737	-1.467	0.000
H7	2.557	1.062	0.000
H8	2.933	-0.432	0.885
H9	2.933	-0.432	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3207	2.4822	1.8220	1.0795	2.0836	2.6216	3.1969	3.1969
C2	1.3207		1.5043	2.7485	2.1472	1.0857	2.1588	2.1479	2.1479
C3	2.4822	1.5043		4.1774	2.8086	2.2250	1.0934	1.0963	1.0963
Cl4	1.8220	2.7485	4.1774		2.4438	2.8673	4.4414	4.7796	4.7796
H5	1.0795	2.1472	2.8086	2.4438		3.0877	2.4979	3.5658	3.5658
H6	2.0836	1.0857	2.2250	2.8673	3.0877		3.1159	2.5840	2.5840
H7	2.6216	2.1588	1.0934	4.4414	2.4979	3.1159		1.7767	1.7767
H8	3.1969	2.1479	1.0963	4.7796	3.5658	2.5840	1.7767		1.7690
H9	3.1969	2.1479	1.0963	4.7796	3.5658	2.5840	1.7767	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.838	C1	C2	H6	119.646
C2	C1	Cl4	121.160	C2	C1	H5	126.625
C2	C3	H7	111.436	C2	C3	H8	110.389
C2	C3	H9	110.389	C3	C2	H6	117.516
Cl4	C1	H5	112.215	H7	C3	H8	108.467
H7	C3	H9	108.467	H8	C3	H9	107.580

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

using model chemistry: mPW1PW91/3-21G

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	-0.441
2	C	-0.163
3	C	-0.675
4	Cl	0.041
5	H	0.272
6	H	0.252
7	H	0.231
8	H	0.242
9	H	0.242

	x	y	z	Total
	2.651	0.265	0.000	2.664
CHELPG
AIM
ESP

	x	y	z
x	9.205	-0.450	0.000
y	-0.450	4.908	0.000
z	0.000	0.000	2.789

<r²>	147.017
(<r²>)^1/2	12.125

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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