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	hartrees
Energy at 0K	-577.214682
Energy at 298.15K	-577.219385
HF Energy	-577.214682
Nuclear repulsion energy	141.268192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3082	10.56
2	A'	3093	3056	7.08
3	A'	3045	3008	13.17
4	A'	2958	2922	25.02
5	A'	1645	1625	15.37
6	A'	1433	1416	10.67
7	A'	1358	1342	1.70
8	A'	1275	1260	1.37
9	A'	1225	1210	17.09
10	A'	1086	1072	0.17
11	A'	942	930	41.88
12	A'	786	776	33.13
13	A'	415	410	4.54
14	A'	247	244	0.71
15	A"	3008	2972	12.38
16	A"	1424	1406	7.51
17	A"	1022	1009	0.38
18	A"	924	913	45.36
19	A"	755	746	0.47
20	A"	230	228	0.38
21	A"	199	196	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	0.927	-0.498	0.000
C3	2.401	-0.224	0.000
Cl4	-1.718	0.120	0.000
H5	0.247	1.526	0.000
H6	0.602	-1.542	0.000
H7	2.612	0.854	0.000
H8	2.889	-0.666	0.882
H9	2.889	-0.666	-0.882

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3359	2.4980	1.7522	1.0906	2.0943	2.6413	3.2258	3.2258
C2	1.3359		1.4998	2.7163	2.1356	1.0932	2.1606	2.1585	2.1585
C3	2.4980	1.4998		4.1339	2.7758	2.2305	1.0981	1.1012	1.1012
Cl4	1.7522	2.7163	4.1339		2.4164	2.8539	4.3922	4.7569	4.7569
H5	1.0906	2.1356	2.7758	2.4164		3.0887	2.4593	3.5454	3.5454
H6	2.0943	1.0932	2.2305	2.8539	3.0887		3.1274	2.6036	2.6036
H7	2.6413	2.1606	1.0981	4.3922	2.4593	3.1274		1.7792	1.7792
H8	3.2258	2.1585	1.1012	4.7569	3.5454	2.6036	1.7792		1.7650
H9	3.2258	2.1585	1.1012	4.7569	3.5454	2.6036	1.7792	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.398	C1	C2	H6	118.777
C2	C1	Cl4	122.610	C2	C1	H5	122.985
C2	C3	H7	111.609	C2	C3	H8	111.247
C2	C3	H9	111.247	C3	C2	H6	117.824
Cl4	C1	H5	114.404	H7	C3	H8	107.998
H7	C3	H9	107.998	H8	C3	H9	106.524

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.020
2	C	-0.121
3	C	-0.197
4	Cl	-0.099
5	H	0.094
6	H	0.082
7	H	0.076
8	H	0.093
9	H	0.093

	x	y	z	Total
	1.839	0.005	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	11.083	-0.976	0.000
y	-0.976	6.802	0.000
z	0.000	0.000	5.234

<r²>	144.039
(<r²>)^1/2	12.002

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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