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	hartrees
Energy at 0K	-577.491485
Energy at 298.15K	-577.496285
Nuclear repulsion energy	142.061500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3088	9.73
2	A'	3192	3057	7.21
3	A'	3144	3011	12.58
4	A'	3046	2917	22.87
5	A'	1725	1652	14.32
6	A'	1480	1418	9.00
7	A'	1402	1342	1.50
8	A'	1313	1258	2.18
9	A'	1259	1206	18.30
10	A'	1118	1071	0.24
11	A'	971	930	39.53
12	A'	815	780	32.64
13	A'	426	408	4.32
14	A'	252	241	0.87
15	A"	3109	2978	13.34
16	A"	1470	1408	6.16
17	A"	1058	1013	0.54
18	A"	973	931	35.58
19	A"	785	752	0.32
20	A"	238	228	0.08
21	A"	207	198	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.914	-0.507	0.000
C3	2.382	-0.239	0.000
Cl4	-1.701	0.138	0.000
H5	0.232	1.508	0.000
H6	0.590	-1.543	0.000
H7	2.597	0.830	0.000
H8	2.860	-0.684	0.878
H9	2.860	-0.684	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3242	2.4800	1.7296	1.0824	2.0796	2.6247	3.1998	3.1998
C2	1.3242		1.4918	2.6935	2.1276	1.0857	2.1495	2.1421	2.1421
C3	2.4800	1.4918		4.1003	2.7708	2.2159	1.0913	1.0943	1.0943
Cl4	1.7296	2.6935	4.1003		2.3695	2.8414	4.3536	4.7169	4.7169
H5	1.0824	2.1276	2.7708	2.3695		3.0723	2.4605	3.5332	3.5332
H6	2.0796	1.0857	2.2159	2.8414	3.0723		3.1083	2.5812	2.5812
H7	2.6247	2.1495	1.0913	4.3536	2.4605	3.1083		1.7701	1.7701
H8	3.1998	2.1421	1.0943	4.7169	3.5332	2.5812	1.7701		1.7567
H9	3.1998	2.1421	1.0943	4.7169	3.5332	2.5812	1.7701	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.337	C1	C2	H6	118.958
C2	C1	Cl4	123.227	C2	C1	H5	123.963
C2	C3	H7	111.699	C2	C3	H8	110.917
C2	C3	H9	110.917	C3	C2	H6	117.704
Cl4	C1	H5	112.811	H7	C3	H8	108.173
H7	C3	H9	108.173	H8	C3	H9	106.773

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

using model chemistry: B1B95/6-31G(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	-0.110
2	C	-0.015
3	C	-0.445
4	Cl	-0.131
5	H	0.146
6	H	0.126
7	H	0.137
8	H	0.146
9	H	0.146

	x	y	z	Total
	1.988	0.025	0.000	1.988
CHELPG
AIM
ESP

	x	y	z
x	9.885	-0.916	0.000
y	-0.916	6.025	0.000
z	0.000	0.000	4.238

<r²>	142.209
(<r²>)^1/2	11.925

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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