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	hartrees
Energy at 0K	-574.569392
Energy at 298.15K	-574.574025
Nuclear repulsion energy	137.433360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3163	4.78
2	A'	3109	3092	4.25
3	A'	3045	3028	14.05
4	A'	2966	2950	19.73
5	A'	1648	1638	19.84
6	A'	1516	1507	12.09
7	A'	1425	1418	1.17
8	A'	1315	1307	1.36
9	A'	1236	1229	29.69
10	A'	1078	1072	6.23
11	A'	934	929	17.09
12	A'	709	705	49.28
13	A'	385	382	10.58
14	A'	245	243	0.53
15	A"	3008	2992	16.90
16	A"	1514	1506	8.88
17	A"	1069	1063	0.87
18	A"	934	929	66.63
19	A"	744	740	3.00
20	A"	221	220	0.14
21	A"	195	194	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.491	0.000
C2	1.002	-0.387	0.000
C3	2.467	0.029	0.000
Cl4	-1.777	-0.076	0.000
H5	0.070	1.576	0.000
H6	0.786	-1.458	0.000
H7	2.574	1.125	0.000
H8	2.980	-0.374	0.891
H9	2.980	-0.374	-0.891

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3321	2.5096	1.8649	1.0866	2.1021	2.6511	3.2285	3.2285
C2	1.3321		1.5227	2.7957	2.1726	1.0932	2.1813	2.1696	2.1696
C3	2.5096	1.5227		4.2444	2.8526	2.2445	1.1012	1.1046	1.1046
Cl4	1.8649	2.7957	4.2444		2.4772	2.9114	4.5135	4.8484	4.8484
H5	1.0866	2.1726	2.8526	2.4772		3.1174	2.5448	3.6146	3.6146
H6	2.1021	1.0932	2.2445	2.9114	3.1174		3.1421	2.6047	2.6047
H7	2.6511	2.1813	1.1012	4.5135	2.5448	3.1421		1.7905	1.7905
H8	3.2285	2.1696	1.1046	4.8484	3.6146	2.6047	1.7905		1.7823
H9	3.2285	2.1696	1.1046	4.8484	3.6146	2.6047	1.7905	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.922	C1	C2	H6	119.832
C2	C1	Cl4	121.059	C2	C1	H5	127.554
C2	C3	H7	111.457	C2	C3	H8	110.329
C2	C3	H9	110.329	C3	C2	H6	117.247
Cl4	C1	H5	111.387	H7	C3	H8	108.526
H7	C3	H9	108.526	H8	C3	H9	107.562

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

using model chemistry: BLYP/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	-0.354
2	C	-0.110
3	C	-0.565
4	Cl	0.006
5	H	0.223
6	H	0.201
7	H	0.193
8	H	0.203
9	H	0.203

	x	y	z	Total
	2.614	0.330	0.000	2.635
CHELPG
AIM
ESP

	x	y	z
x	9.757	-0.298	0.000
y	-0.298	4.996	0.000
z	0.000	0.000	2.836

<r²>	151.060
(<r²>)^1/2	12.291

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

using model chemistry: BLYP/3-21G

States and conformations

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