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	hartrees
Energy at 0K	-577.093970
Energy at 298.15K	-577.098746
Nuclear repulsion energy	142.695164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3165	5.71
2	A'	3103	3060	11.87
3	A'	3084	3041	2.89
4	A'	2978	2937	20.85
5	A'	1679	1656	20.70
6	A'	1483	1463	6.13
7	A'	1415	1395	8.83
8	A'	1328	1310	40.78
9	A'	1243	1226	0.10
10	A'	1084	1069	0.15
11	A'	945	932	22.36
12	A'	705	696	53.42
13	A'	536	529	5.30
14	A'	218	215	1.57
15	A"	3038	2996	17.46
16	A"	1486	1466	12.77
17	A"	1060	1046	0.01
18	A"	922	910	1.72
19	A"	701	691	67.72
20	A"	395	390	2.63
21	A"	115	113	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.948	0.000
C2	-1.257	0.482	0.000
C3	-1.711	-0.948	0.000
Cl4	1.476	-0.128	0.000
H5	0.287	1.999	0.000
H6	-2.040	1.254	0.000
H7	-0.858	-1.644	0.000
H8	-2.335	-1.162	0.887
H9	-2.335	-1.162	-0.887

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3408	2.5534	1.8268	1.0891	2.0628	2.7303	3.2696	3.2696
C2	1.3408		1.5000	2.8005	2.1645	1.0992	2.1631	2.1567	2.1567
C3	2.5534	1.5000		3.2901	3.5597	2.2261	1.1005	1.1058	1.1058
Cl4	1.8268	2.8005	3.2901		2.4365	3.7779	2.7830	4.0469	4.0469
H5	1.0891	2.1645	3.5597	2.4365		2.4435	3.8183	4.2013	4.2013
H6	2.0628	1.0992	2.2261	3.7779	2.4435		3.1295	2.5904	2.5904
H7	2.7303	2.1631	1.1005	2.7830	3.8183	3.1295		1.7888	1.7888
H8	3.2696	2.1567	1.1058	4.0469	4.2013	2.5904	1.7888		1.7746
H9	3.2696	2.1567	1.1058	4.0469	4.2013	2.5904	1.7888	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.925	C1	C2	H6	115.072
C2	C1	Cl4	123.562	C2	C1	H5	125.628
C2	C3	H7	111.649	C2	C3	H8	110.807
C2	C3	H9	110.807	C3	C2	H6	117.003
Cl4	C1	H5	110.810	H7	C3	H8	108.343
H7	C3	H9	108.343	H8	C3	H9	106.717

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

using model chemistry: PBEPBE/6-31G

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	-0.370
2	C	-0.036
3	C	-0.514
4	Cl	0.029
5	H	0.193
6	H	0.161
7	H	0.189
8	H	0.174
9	H	0.174

	x	y	z	Total
	-2.105	0.650	0.000	2.203
CHELPG
AIM
ESP

	x	y	z
x	8.970	0.023	0.000
y	0.023	5.865	0.000
z	0.000	0.000	3.164

<r²>	124.227
(<r²>)^1/2	11.146

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

using model chemistry: PBEPBE/6-31G

States and conformations

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