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	hartrees
Energy at 0K	-577.436654
Energy at 298.15K	-577.441527
Nuclear repulsion energy	145.342810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3120	6.43
2	A'	3168	3058	8.79
3	A'	3154	3044	1.29
4	A'	3041	2935	19.57
5	A'	1721	1661	20.72
6	A'	1449	1398	4.87
7	A'	1392	1344	4.82
8	A'	1328	1282	32.96
9	A'	1241	1197	0.29
10	A'	1087	1049	1.39
11	A'	947	914	22.72
12	A'	763	736	51.33
13	A'	564	544	1.04
14	A'	221	213	1.20
15	A"	3105	2996	11.73
16	A"	1453	1402	7.98
17	A"	1045	1009	0.37
18	A"	941	908	0.75
19	A"	706	682	45.61
20	A"	406	392	2.32
21	A"	128	123	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.918	0.000
C2	-1.241	0.427	0.000
C3	-1.657	-1.005	0.000
Cl4	1.444	-0.063	0.000
H5	0.222	1.985	0.000
H6	-2.037	1.182	0.000
H7	-0.792	-1.681	0.000
H8	-2.276	-1.230	0.885
H9	-2.276	-1.230	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3343	2.5380	1.7452	1.0907	2.0537	2.7164	3.2519	3.2519
C2	1.3343		1.4914	2.7291	2.1374	1.0964	2.1555	2.1448	2.1448
C3	2.5380	1.4914		3.2406	3.5317	2.2193	1.0979	1.1030	1.1030
Cl4	1.7452	2.7291	3.2406		2.3849	3.6963	2.7595	3.9978	3.9978
H5	1.0907	2.1374	3.5317	2.3849		2.3976	3.8038	4.1667	4.1667
H6	2.0537	1.0964	2.2193	3.6963	2.3976		3.1215	2.5796	2.5796
H7	2.7164	2.1555	1.0979	2.7595	3.8038	3.1215		1.7861	1.7861
H8	3.2519	2.1448	1.1030	3.9978	4.1667	2.5796	1.7861		1.7692
H9	3.2519	2.1448	1.1030	3.9978	4.1667	2.5796	1.7861	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.753	C1	C2	H6	114.973
C2	C1	Cl4	124.261	C2	C1	H5	123.311
C2	C3	H7	111.802	C2	C3	H8	110.627
C2	C3	H9	110.627	C3	C2	H6	117.274
Cl4	C1	H5	112.428	H7	C3	H8	108.485
H7	C3	H9	108.485	H8	C3	H9	106.640

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.093
2	C	-0.074
3	C	-0.037
4	Cl	-0.087
5	H	0.073
6	H	0.032
7	H	0.059
8	H	0.064
9	H	0.064

	x	y	z	Total
	-1.642	0.398	0.000	1.690
CHELPG
AIM
ESP

	x	y	z
x	9.043	0.323	0.000
y	0.323	6.279	0.000
z	0.000	0.000	3.700

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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