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	hartrees
Energy at 0K	-574.685950
Energy at 298.15K	-574.690962
HF Energy	-574.685950
Nuclear repulsion energy	145.865720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3091	4.34
2	A'	3199	3030	2.45
3	A'	3138	2973	2.35
4	A'	3088	2925	8.26
5	A'	1732	1641	13.92
6	A'	1552	1470	6.63
7	A'	1475	1397	11.04
8	A'	1404	1330	28.70
9	A'	1300	1231	0.76
10	A'	1132	1072	0.54
11	A'	950	900	21.22
12	A'	747	707	46.10
13	A'	577	547	2.65
14	A'	242	229	0.89
15	A"	3137	2972	8.01
16	A"	1563	1481	12.61
17	A"	1116	1058	0.04
18	A"	1020	966	3.48
19	A"	745	706	65.99
20	A"	407	385	2.31
21	A"	164	155	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.929	0.000
C2	-1.237	0.451	0.000
C3	-1.635	-1.001	0.000
Cl4	1.428	-0.079	0.000
H5	0.233	1.985	0.000
H6	-2.043	1.181	0.000
H7	-0.757	-1.649	0.000
H8	-2.241	-1.228	0.884
H9	-2.241	-1.228	-0.884

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3265	2.5295	1.7483	1.0806	2.0580	2.6871	3.2341	3.2341
C2	1.3265		1.5050	2.7177	2.1244	1.0873	2.1541	2.1469	2.1469
C3	2.5295	1.5050		3.1993	3.5214	2.2196	1.0917	1.0959	1.0959
Cl4	1.7483	2.7177	3.1993		2.3848	3.6926	2.6910	3.9457	3.9457
H5	1.0806	2.1244	3.5214	2.3848		2.4129	3.7660	4.1502	4.1502
H6	2.0580	1.0873	2.2196	3.6926	2.4129		3.1087	2.5744	2.5744
H7	2.6871	2.1541	1.0917	2.6910	3.7660	3.1087		1.7781	1.7781
H8	3.2341	2.1469	1.0959	3.9457	4.1502	2.5744	1.7781		1.7687
H9	3.2341	2.1469	1.0959	3.9457	4.1502	2.5744	1.7781	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.475	C1	C2	H6	116.650
C2	C1	Cl4	123.647	C2	C1	H5	123.577
C2	C3	H7	111.107	C2	C3	H8	110.279
C2	C3	H9	110.279	C3	C2	H6	116.875
Cl4	C1	H5	112.776	H7	C3	H8	108.743
H7	C3	H9	108.743	H8	C3	H9	107.601

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

using model chemistry: M06-2X/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	-0.330
2	C	-0.191
3	C	-0.620
4	Cl	-0.010
5	H	0.252
6	H	0.226
7	H	0.233
8	H	0.221
9	H	0.221

	x	y	z	Total
	-1.793	0.507	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	8.304	0.194	0.000
y	0.194	5.478	0.000
z	0.000	0.000	3.066

<r²>	119.290
(<r²>)^1/2	10.922

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

using model chemistry: M06-2X/3-21G*

States and conformations

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