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	hartrees
Energy at 0K	-577.510078
Energy at 298.15K	-577.514818
HF Energy	-577.510078
Nuclear repulsion energy	144.916579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3125	8.39
2	A'	3093	3049	15.11
3	A'	3078	3033	1.71
4	A'	2976	2933	24.72
5	A'	1655	1631	25.24
6	A'	1454	1433	4.75
7	A'	1386	1366	4.38
8	A'	1323	1304	38.99
9	A'	1233	1216	0.51
10	A'	1069	1054	1.01
11	A'	921	908	23.29
12	A'	720	710	55.26
13	A'	545	537	4.00
14	A'	214	211	1.28
15	A"	3022	2979	18.30
16	A"	1460	1439	7.99
17	A"	1040	1025	1.40
18	A"	913	900	0.65
19	A"	688	678	54.50
20	A"	393	388	1.87
21	A"	95	94	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.922	0.000
C2	-1.242	0.440	0.000
C3	-1.672	-0.991	0.000
Cl4	1.451	-0.077	0.000
H5	0.237	1.980	0.000
H6	-2.030	1.196	0.000
H7	-0.817	-1.671	0.000
H8	-2.290	-1.208	0.882
H9	-2.290	-1.208	-0.882

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3321	2.5407	1.7619	1.0841	2.0482	2.7186	3.2493	3.2493
C2	1.3321		1.4948	2.7428	2.1344	1.0913	2.1541	2.1432	2.1432
C3	2.5407	1.4948		3.2544	3.5312	2.2161	1.0926	1.0981	1.0981
Cl4	1.7619	2.7428	3.2544		2.3888	3.7066	2.7724	4.0067	4.0067
H5	1.0841	2.1344	3.5312	2.3888		2.3981	3.7999	4.1622	4.1622
H6	2.0482	1.0913	2.2161	3.7066	2.3981		3.1130	2.5739	2.5739
H7	2.7186	2.1541	1.0926	2.7724	3.7999	3.1130		1.7779	1.7779
H8	3.2493	2.1432	1.0981	4.0067	4.1622	2.5739	1.7779		1.7630
H9	3.2493	2.1432	1.0981	4.0067	4.1622	2.5739	1.7779	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.893	C1	C2	H6	115.019
C2	C1	Cl4	124.282	C2	C1	H5	123.785
C2	C3	H7	111.778	C2	C3	H8	110.560
C2	C3	H9	110.560	C3	C2	H6	117.088
Cl4	C1	H5	111.932	H7	C3	H8	108.496
H7	C3	H9	108.496	H8	C3	H9	106.787

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

using model chemistry: B97D3/TZVP

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	-0.133
2	C	-0.107
3	C	-0.328
4	Cl	-0.097
5	H	0.164
6	H	0.127
7	H	0.129
8	H	0.123
9	H	0.123

	x	y	z	Total
	-1.670	0.410	0.000	1.719
CHELPG
AIM
ESP

	x	y	z
x	9.775	0.357	0.000
y	0.357	6.775	0.000
z	0.000	0.000	4.775

<r²>	121.471
(<r²>)^1/2	11.021

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

using model chemistry: B97D3/TZVP

States and conformations

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