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	hartrees
Energy at 0K	-571.005990
Energy at 298.15K	-571.010684
Nuclear repulsion energy	143.692977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3114	1.35
2	A'	3489	3088	9.19
3	A'	3446	3050	28.00
4	A'	3326	2943	0.12
5	A'	1852	1639	12.63
6	A'	1663	1472	3.20
7	A'	1561	1382	1.00
8	A'	1447	1281	35.84
9	A'	1313	1162	0.26
10	A'	1165	1031	1.39
11	A'	1016	899	14.08
12	A'	831	736	31.33
13	A'	588	520	0.14
14	A'	215	190	1.92
15	A"	3474	3075	0.00
16	A"	1663	1472	7.39
17	A"	1154	1021	0.48
18	A"	1006	891	0.49
19	A"	740	655	23.04
20	A"	410	363	3.01
21	A"	126	111	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.946	0.000
C2	-1.252	0.476	0.000
C3	-1.672	-0.984	0.000
Cl4	1.453	-0.106	0.000
H5	0.258	2.013	0.000
H6	-2.059	1.224	0.000
H7	-0.790	-1.639	0.000
H8	-2.284	-1.206	0.890
H9	-2.284	-1.206	-0.890

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3372	2.5538	1.7942	1.0984	2.0780	2.7029	3.2619	3.2619
C2	1.3372		1.5195	2.7671	2.1549	1.1007	2.1646	2.1649	2.1649
C3	2.5538	1.5195		3.2466	3.5655	2.2420	1.0984	1.1022	1.1022
Cl4	1.7942	2.7671	3.2466		2.4337	3.7561	2.7172	3.9961	3.9961
H5	1.0984	2.1549	3.5655	2.4337		2.4480	3.8000	4.1977	4.1977
H6	2.0780	1.1007	2.2420	3.7561	2.4480		3.1316	2.5978	2.5978
H7	2.7029	2.1646	1.0984	2.7172	3.8000	3.1316		1.7915	1.7915
H8	3.2619	2.1649	1.1022	3.9961	4.1977	2.5978	1.7915		1.7794
H9	3.2619	2.1649	1.1022	3.9961	4.1977	2.5978	1.7915	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.638	C1	C2	H6	116.609
C2	C1	Cl4	123.522	C2	C1	H5	124.154
C2	C3	H7	110.523	C2	C3	H8	110.313
C2	C3	H9	110.313	C3	C2	H6	116.752
Cl4	C1	H5	112.324	H7	C3	H8	108.994
H7	C3	H9	108.994	H8	C3	H9	107.638

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

using model chemistry: B3PW91/STO-3G

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	-0.060
2	C	-0.068
3	C	-0.237
4	Cl	-0.130
5	H	0.112
6	H	0.096
7	H	0.101
8	H	0.093
9	H	0.093

	x	y	z	Total
	-1.989	0.729	0.000	2.119
CHELPG
AIM
ESP

	x	y	z
x	5.200	0.008	0.000
y	0.008	3.101	0.000
z	0.000	0.000	1.245

<r²>	121.004
(<r²>)^1/2	11.000

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

using model chemistry: B3PW91/STO-3G

States and conformations

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