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	hartrees
Energy at 0K	-576.055416
Energy at 298.15K	-576.060440
Nuclear repulsion energy	142.245295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3064	10.67
2	A'	3313	3016	6.58
3	A'	3235	2945	22.95
4	A'	3159	2876	33.53
5	A'	1842	1677	13.37
6	A'	1606	1462	9.82
7	A'	1539	1402	2.49
8	A'	1429	1301	3.83
9	A'	1379	1255	22.30
10	A'	1193	1086	1.29
11	A'	1022	930	26.26
12	A'	855	779	45.27
13	A'	451	411	5.72
14	A'	278	253	0.87
15	A"	3205	2918	23.94
16	A"	1597	1454	6.71
17	A"	1177	1071	3.43
18	A"	1064	969	50.88
19	A"	877	799	1.37
20	A"	254	231	0.25
21	A"	219	199	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	0.918	-0.483	0.000
C3	2.390	-0.199	0.000
Cl4	-1.705	0.106	0.000
H5	0.211	1.501	0.000
H6	0.614	-1.514	0.000
H7	2.591	0.864	0.000
H8	2.861	-0.636	0.874
H9	2.861	-0.636	-0.874

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3095	2.4769	1.7395	1.0701	2.0592	2.6238	3.1829	3.1829
C2	1.3095		1.4994	2.6877	2.1054	1.0750	2.1480	2.1361	2.1361
C3	2.4769	1.4994		4.1061	2.7634	2.2095	1.0818	1.0844	1.0844
Cl4	1.7395	2.6877	4.1061		2.3697	2.8288	4.3624	4.7074	4.7074
H5	1.0701	2.1054	2.7634	2.3697		3.0414	2.4639	3.5143	3.5143
H6	2.0592	1.0750	2.2095	2.8288	3.0414		3.0923	2.5654	2.5654
H7	2.6238	2.1480	1.0818	4.3624	2.4639	3.0923		1.7566	1.7566
H8	3.1829	2.1361	1.0844	4.7074	3.5143	2.5654	1.7566		1.7471
H9	3.1829	2.1361	1.0844	4.7074	3.5143	2.5654	1.7566	1.7471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.586	C1	C2	H6	119.118
C2	C1	Cl4	123.030	C2	C1	H5	124.139
C2	C3	H7	111.626	C2	C3	H8	110.505
C2	C3	H9	110.505	C3	C2	H6	117.296
Cl4	C1	H5	112.831	H7	C3	H8	108.368
H7	C3	H9	108.368	H8	C3	H9	107.332

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.485
2	C	-0.276
3	C	-0.740
4	Cl	-0.302
5	H	0.448
6	H	0.497
7	H	0.279
8	H	0.289
9	H	0.289

	x	y	z	Total
	2.251	0.029	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	10.446	-0.949	0.000
y	-0.949	6.853	0.000
z	0.000	0.000	5.683

<r²>	142.754
(<r²>)^1/2	11.948

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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