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	hartrees
Energy at 0K	-577.505935
Energy at 298.15K	-577.510859
Nuclear repulsion energy	145.801164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3118	6.66
2	A'	3182	3059	8.06
3	A'	3166	3043	2.05
4	A'	3055	2936	18.54
5	A'	1735	1668	20.80
6	A'	1456	1400	3.93
7	A'	1396	1342	5.59
8	A'	1328	1277	32.28
9	A'	1240	1192	0.37
10	A'	1095	1053	1.00
11	A'	952	915	22.31
12	A'	771	741	50.78
13	A'	573	551	0.90
14	A'	251	241	0.98
15	A"	3118	2997	11.69
16	A"	1450	1394	7.59
17	A"	1043	1003	0.40
18	A"	945	908	0.79
19	A"	708	680	43.33
20	A"	407	391	2.34
21	A"	125	121	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.917	0.000
C2	-1.238	0.427	0.000
C3	-1.647	-1.003	0.000
Cl4	1.437	-0.063	0.000
H5	0.221	1.983	0.000
H6	-2.033	1.178	0.000
H7	-0.781	-1.674	0.000
H8	-2.265	-1.230	0.883
H9	-2.265	-1.230	-0.883

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3313	2.5303	1.7396	1.0886	2.0496	2.7061	3.2433	3.2433
C2	1.3313		1.4876	2.7194	2.1329	1.0943	2.1497	2.1398	2.1398
C3	2.5303	1.4876		3.2249	3.5227	2.2157	1.0958	1.1007	1.1007
Cl4	1.7396	2.7194	3.2249		2.3805	3.6855	2.7413	3.9807	3.9807
H5	1.0886	2.1329	3.5227	2.3805		2.3929	3.7917	4.1571	4.1571
H6	2.0496	1.0943	2.2157	3.6855	2.3929		3.1151	2.5757	2.5757
H7	2.7061	2.1497	1.0958	2.7413	3.7917	3.1151		1.7828	1.7828
H8	3.2433	2.1398	1.1007	3.9807	4.1571	2.5757	1.7828		1.7655
H9	3.2433	2.1398	1.1007	3.9807	4.1571	2.5757	1.7828	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.606	C1	C2	H6	114.989
C2	C1	Cl4	124.094	C2	C1	H5	123.310
C2	C3	H7	111.734	C2	C3	H8	110.635
C2	C3	H9	110.635	C3	C2	H6	117.405
Cl4	C1	H5	112.596	H7	C3	H8	108.515
H7	C3	H9	108.515	H8	C3	H9	106.636

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

using model chemistry: B1B95/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	-0.079
2	C	-0.065
3	C	0.001
4	Cl	-0.083
5	H	0.058
6	H	0.017
7	H	0.046
8	H	0.052
9	H	0.052

	x	y	z	Total
	-1.609	0.397	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	8.984	0.322	0.000
y	0.322	6.282	0.000
z	0.000	0.000	3.698

<r²>	119.740
(<r²>)^1/2	10.943

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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