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	hartrees
Energy at 0K	-577.428792
Energy at 298.15K	-577.433475
Nuclear repulsion energy	140.093992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3115	10.12
2	A'	3094	3077	8.38
3	A'	3033	3016	16.34
4	A'	2948	2932	28.38
5	A'	1636	1627	15.00
6	A'	1450	1442	7.00
7	A'	1373	1365	2.08
8	A'	1288	1281	1.39
9	A'	1229	1223	22.20
10	A'	1076	1070	0.95
11	A'	935	930	31.19
12	A'	762	758	40.65
13	A'	407	404	5.95
14	A'	246	245	0.78
15	A"	2991	2974	18.81
16	A"	1441	1433	4.63
17	A"	1032	1026	0.38
18	A"	938	933	30.98
19	A"	746	742	0.70
20	A"	228	226	0.03
21	A"	201	200	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.457	0.000
C2	0.938	-0.495	0.000
C3	2.419	-0.204	0.000
Cl4	-1.731	0.111	0.000
H5	0.204	1.527	0.000
H6	0.633	-1.546	0.000
H7	2.625	0.877	0.000
H8	2.908	-0.646	0.885
H9	2.908	-0.646	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3370	2.5077	1.7650	1.0896	2.1005	2.6582	3.2342	3.2342
C2	1.3370		1.5091	2.7370	2.1518	1.0935	2.1743	2.1652	2.1652
C3	2.5077	1.5091		4.1616	2.8111	2.2333	1.1003	1.1039	1.1039
Cl4	1.7650	2.7370	4.1616		2.3981	2.8868	4.4224	4.7832	4.7832
H5	1.0896	2.1518	2.8111	2.3981		3.1028	2.5064	3.5805	3.5805
H6	2.1005	1.0935	2.2333	2.8868	3.1028		3.1359	2.6015	2.6015
H7	2.6582	2.1743	1.1003	4.4224	2.5064	3.1359		1.7843	1.7843
H8	3.2342	2.1652	1.1039	4.7832	3.5805	2.6015	1.7843		1.7703
H9	3.2342	2.1652	1.1039	4.7832	3.5805	2.6015	1.7843	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.437	C1	C2	H6	119.252
C2	C1	Cl4	123.257	C2	C1	H5	124.619
C2	C3	H7	111.917	C2	C3	H8	110.962
C2	C3	H9	110.962	C3	C2	H6	117.311
Cl4	C1	H5	112.124	H7	C3	H8	108.090
H7	C3	H9	108.090	H8	C3	H9	106.610

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.054
2	C	0.042
3	C	-0.391
4	Cl	-0.155
5	H	0.114
6	H	0.091
7	H	0.111
8	H	0.121
9	H	0.121

	x	y	z	Total
	2.008	0.060	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	10.401	-0.866	0.000
y	-0.866	6.127	0.000
z	0.000	0.000	4.287

<r²>	146.055
(<r²>)^1/2	12.085

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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