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	hartrees
Energy at 0K	-577.561782
Energy at 298.15K	-577.566607
Nuclear repulsion energy	142.152539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3087	9.65
2	A'	3185	3055	6.05
3	A'	3133	3005	13.54
4	A'	3044	2920	23.20
5	A'	1721	1651	14.68
6	A'	1487	1426	10.88
7	A'	1413	1355	1.86
8	A'	1323	1269	2.07
9	A'	1273	1221	17.02
10	A'	1124	1078	0.32
11	A'	974	934	39.63
12	A'	816	783	34.31
13	A'	428	411	4.47
14	A'	255	245	0.74
15	A"	3099	2972	13.34
16	A"	1477	1416	7.75
17	A"	1068	1025	0.69
18	A"	970	931	48.44
19	A"	793	761	0.46
20	A"	238	228	0.30
21	A"	205	196	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.450	0.000
C2	0.916	-0.501	0.000
C3	2.382	-0.230	0.000
Cl4	-1.702	0.131	0.000
H5	0.229	1.506	0.000
H6	0.595	-1.537	0.000
H7	2.594	0.838	0.000
H8	2.859	-0.673	0.877
H9	2.859	-0.673	-0.877

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3212	2.4770	1.7312	1.0806	2.0742	2.6233	3.1944	3.1944
C2	1.3212		1.4902	2.6933	2.1219	1.0840	2.1471	2.1382	2.1382
C3	2.4770	1.4902		4.0992	2.7653	2.2133	1.0892	1.0922	1.0922
Cl4	1.7312	2.6933	4.0992		2.3706	2.8384	4.3538	4.7131	4.7131
H5	1.0806	2.1219	2.7653	2.3706		3.0648	2.4575	3.5259	3.5259
H6	2.0742	1.0840	2.2133	2.8384	3.0648		3.1043	2.5767	2.5767
H7	2.6233	2.1471	1.0892	4.3538	2.4575	3.1043		1.7670	1.7670
H8	3.1944	2.1382	1.0922	4.7131	3.5259	2.5767	1.7670		1.7537
H9	3.1944	2.1382	1.0922	4.7131	3.5259	2.5767	1.7670	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.429	C1	C2	H6	118.846
C2	C1	Cl4	123.294	C2	C1	H5	123.821
C2	C3	H7	111.754	C2	C3	H8	110.845
C2	C3	H9	110.845	C3	C2	H6	117.726
Cl4	C1	H5	112.885	H7	C3	H8	108.200
H7	C3	H9	108.200	H8	C3	H9	106.812

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

using model chemistry: mPW1PW91/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	-0.086
2	C	-0.095
3	C	-0.224
4	Cl	-0.111
5	H	0.121
6	H	0.120
7	H	0.086
8	H	0.095
9	H	0.095

	x	y	z	Total
	1.982	0.028	0.000	1.982
CHELPG
AIM
ESP

	x	y	z
x	10.450	-0.918	0.000
y	-0.918	6.420	0.000
z	0.000	0.000	4.727

<r²>	142.345
(<r²>)^1/2	11.931

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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