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	hartrees
Energy at 0K	-577.488291
Energy at 298.15K	-577.493100
Nuclear repulsion energy	141.666749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3090	9.82
2	A'	3212	3056	7.37
3	A'	3161	3008	13.47
4	A'	3063	2914	24.00
5	A'	1740	1656	16.55
6	A'	1502	1429	10.59
7	A'	1428	1359	1.63
8	A'	1330	1265	4.06
9	A'	1284	1222	15.10
10	A'	1131	1077	0.68
11	A'	981	933	38.92
12	A'	822	783	37.01
13	A'	430	409	4.91
14	A'	259	246	0.72
15	A"	3128	2976	15.34
16	A"	1492	1419	8.11
17	A"	1069	1017	0.09
18	A"	974	927	51.00
19	A"	784	746	0.72
20	A"	238	227	0.21
21	A"	203	193	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.920	-0.506	0.000
C3	2.389	-0.231	0.000
Cl4	-1.707	0.133	0.000
H5	0.231	1.509	0.000
H6	0.601	-1.545	0.000
H7	2.601	0.840	0.000
H8	2.869	-0.673	0.879
H9	2.869	-0.673	-0.879

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3278	2.4843	1.7368	1.0835	2.0844	2.6299	3.2040	3.2040
C2	1.3278		1.4943	2.7044	2.1304	1.0867	2.1536	2.1442	2.1442
C3	2.4843	1.4943		4.1126	2.7724	2.2189	1.0920	1.0948	1.0948
Cl4	1.7368	2.7044	4.1126		2.3772	2.8540	4.3660	4.7292	4.7292
H5	1.0835	2.1304	2.7724	2.3772		3.0768	2.4627	3.5347	3.5347
H6	2.0844	1.0867	2.2189	2.8540	3.0768		3.1127	2.5840	2.5840
H7	2.6299	2.1536	1.0920	4.3660	2.4627	3.1127		1.7704	1.7704
H8	3.2040	2.1442	1.0948	4.7292	3.5347	2.5840	1.7704		1.7586
H9	3.2040	2.1442	1.0948	4.7292	3.5347	2.5840	1.7704	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.255	C1	C2	H6	119.042
C2	C1	Cl4	123.334	C2	C1	H5	123.825
C2	C3	H7	111.811	C2	C3	H8	110.879
C2	C3	H9	110.879	C3	C2	H6	117.703
Cl4	C1	H5	112.841	H7	C3	H8	108.109
H7	C3	H9	108.109	H8	C3	H9	106.864

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	-0.268
2	C	-0.050
3	C	-0.435
4	Cl	-0.020
5	H	0.172
6	H	0.148
7	H	0.144
8	H	0.154
9	H	0.154

	x	y	z	Total
	2.084	0.017	0.000	2.084
CHELPG
AIM
ESP

	x	y	z
x	9.431	-0.933	0.000
y	-0.933	5.635	0.000
z	0.000	0.000	3.571

<r²>	143.005
(<r²>)^1/2	11.958

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))