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	hartrees
Energy at 0K	-574.721239
Energy at 298.15K	-574.726080
HF Energy	-574.721239
Nuclear repulsion energy	141.179294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3087	6.97
2	A'	3217	3049	3.80
3	A'	3163	2998	10.03
4	A'	3080	2919	14.80
5	A'	1744	1653	14.88
6	A'	1560	1479	16.13
7	A'	1481	1404	6.09
8	A'	1373	1302	3.85
9	A'	1329	1260	9.62
10	A'	1142	1082	6.42
11	A'	987	936	23.41
12	A'	815	773	37.20
13	A'	438	415	5.75
14	A'	272	258	0.54
15	A"	3140	2977	11.42
16	A"	1550	1469	12.96
17	A"	1120	1062	1.26
18	A"	994	942	75.43
19	A"	825	782	0.62
20	A"	240	227	0.75
21	A"	182	172	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.471	0.000
C2	0.925	-0.486	0.000
C3	2.410	-0.224	0.000
Cl4	-1.722	0.113	0.000
H5	0.232	1.528	0.000
H6	0.604	-1.523	0.000
H7	2.640	0.845	0.000
H8	2.890	-0.668	0.880
H9	2.890	-0.668	-0.880

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3310	2.5086	1.7585	1.0822	2.0841	2.6668	3.2289	3.2289
C2	1.3310		1.5086	2.7134	2.1298	1.0858	2.1717	2.1610	2.1610
C3	2.5086	1.5086		4.1458	2.7952	2.2251	1.0938	1.0966	1.0966
Cl4	1.7585	2.7134	4.1458		2.4128	2.8438	4.4231	4.7595	4.7595
H5	1.0822	2.1298	2.7952	2.4128		3.0741	2.5028	3.5584	3.5584
H6	2.0841	1.0858	2.2251	2.8438	3.0741		3.1237	2.5942	2.5942
H7	2.6668	2.1717	1.0938	4.4231	2.5028	3.1237		1.7689	1.7689
H8	3.2289	2.1610	1.0966	4.7595	3.5584	2.5942	1.7689		1.7604
H9	3.2289	2.1610	1.0966	4.7595	3.5584	2.5942	1.7689	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.006	C1	C2	H6	118.816
C2	C1	Cl4	122.259	C2	C1	H5	123.582
C2	C3	H7	112.143	C2	C3	H8	111.113
C2	C3	H9	111.113	C3	C2	H6	117.177
Cl4	C1	H5	114.159	H7	C3	H8	107.726
H7	C3	H9	107.726	H8	C3	H9	106.779

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

using model chemistry: wB97X-D/3-21G*

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	-0.342
2	C	-0.185
3	C	-0.658
4	Cl	-0.008
5	H	0.258
6	H	0.243
7	H	0.224
8	H	0.234
9	H	0.234

	x	y	z	Total
	2.223	0.037	0.000	2.224
CHELPG
AIM
ESP

	x	y	z
x	8.890	-0.872	0.000
y	-0.872	5.247	0.000
z	0.000	0.000	3.099

<r²>	143.920
(<r²>)^1/2	11.997

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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