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	hartrees
Energy at 0K	-577.481298
Energy at 298.15K	-577.486102
Nuclear repulsion energy	141.626736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3085	9.89
2	A'	3215	3049	7.97
3	A'	3162	2998	14.23
4	A'	3067	2909	25.08
5	A'	1743	1653	16.72
6	A'	1520	1442	10.86
7	A'	1445	1370	1.78
8	A'	1340	1270	4.44
9	A'	1295	1228	14.94
10	A'	1138	1079	0.95
11	A'	985	934	37.52
12	A'	825	782	37.72
13	A'	430	408	4.87
14	A'	259	245	0.70
15	A"	3129	2967	16.28
16	A"	1510	1432	8.47
17	A"	1078	1022	0.03
18	A"	977	926	51.73
19	A"	783	743	0.76
20	A"	238	226	0.22
21	A"	203	192	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.450	0.000
C2	0.920	-0.507	0.000
C3	2.389	-0.233	0.000
Cl4	-1.708	0.134	0.000
H5	0.232	1.509	0.000
H6	0.602	-1.547	0.000
H7	2.602	0.840	0.000
H8	2.870	-0.675	0.880
H9	2.870	-0.675	-0.880

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3281	2.4852	1.7367	1.0839	2.0860	2.6308	3.2056	3.2056
C2	1.3281		1.4950	2.7049	2.1309	1.0871	2.1549	2.1459	2.1459
C3	2.4852	1.4950		4.1136	2.7731	2.2191	1.0930	1.0959	1.0959
Cl4	1.7367	2.7049	4.1136		2.3772	2.8565	4.3668	4.7310	4.7310
H5	1.0839	2.1309	2.7731	2.3772		3.0785	2.4629	3.5361	3.5361
H6	2.0860	1.0871	2.2191	2.8565	3.0785		3.1140	2.5847	2.5847
H7	2.6308	2.1549	1.0930	4.3668	2.4629	3.1140		1.7719	1.7719
H8	3.2056	2.1459	1.0959	4.7310	3.5361	2.5847	1.7719		1.7605
H9	3.2056	2.1459	1.0959	4.7310	3.5361	2.5847	1.7719	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.249	C1	C2	H6	119.129
C2	C1	Cl4	123.359	C2	C1	H5	123.816
C2	C3	H7	111.795	C2	C3	H8	110.893
C2	C3	H9	110.893	C3	C2	H6	117.622
Cl4	C1	H5	112.825	H7	C3	H8	108.092
H7	C3	H9	108.092	H8	C3	H9	106.886

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

using model chemistry: mPW1PW91/6-31G*

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	-0.310
2	C	-0.078
3	C	-0.567
4	Cl	-0.019
5	H	0.212
6	H	0.189
7	H	0.186
8	H	0.193
9	H	0.193

	x	y	z	Total
	2.070	0.016	0.000	2.070
CHELPG
AIM
ESP

	x	y	z
x	9.366	-0.936	0.000
y	-0.936	5.577	0.000
z	0.000	0.000	3.518

<r²>	143.085
(<r²>)^1/2	11.962

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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