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	hartrees
Energy at 0K	-577.217908
Energy at 298.15K	-577.222691
Nuclear repulsion energy	145.341926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3122	6.97
2	A'	3075	3054	9.78
3	A'	3058	3037	1.87
4	A'	2962	2941	18.29
5	A'	1648	1637	21.96
6	A'	1428	1419	4.85
7	A'	1359	1350	6.40
8	A'	1302	1293	32.31
9	A'	1212	1204	0.43
10	A'	1059	1052	1.13
11	A'	921	915	23.47
12	A'	739	734	47.76
13	A'	550	546	1.21
14	A'	215	214	1.18
15	A"	3008	2987	12.47
16	A"	1431	1421	6.82
17	A"	1020	1013	0.89
18	A"	909	903	0.32
19	A"	682	677	46.06
20	A"	397	395	2.26
21	A"	116	115	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.919	0.000
C2	-1.242	0.430	0.000
C3	-1.657	-1.004	0.000
Cl4	1.444	-0.065	0.000
H5	0.226	1.983	0.000
H6	-2.037	1.182	0.000
H7	-0.791	-1.676	0.000
H8	-2.275	-1.230	0.883
H9	-2.275	-1.230	-0.883

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3345	2.5376	1.7468	1.0878	2.0538	2.7124	3.2516	3.2516
C2	1.3345		1.4923	2.7308	2.1368	1.0944	2.1536	2.1455	2.1455
C3	2.5376	1.4923		3.2397	3.5302	2.2185	1.0962	1.1011	1.1011
Cl4	1.7468	2.7308	3.2397		2.3820	3.6972	2.7552	3.9960	3.9960
H5	1.0878	2.1368	3.5302	2.3820		2.4003	3.7973	4.1663	4.1663
H6	2.0538	1.0944	2.2185	3.6972	2.4003		3.1178	2.5799	2.5799
H7	2.7124	2.1536	1.0962	2.7552	3.7973	3.1178		1.7832	1.7832
H8	3.2516	2.1455	1.1011	3.9960	4.1663	2.5799	1.7832		1.7650
H9	3.2516	2.1455	1.1011	3.9960	4.1663	2.5799	1.7832	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.622	C1	C2	H6	115.102
C2	C1	Cl4	124.271	C2	C1	H5	123.474
C2	C3	H7	111.688	C2	C3	H8	110.732
C2	C3	H9	110.732	C3	C2	H6	117.276
Cl4	C1	H5	112.255	H7	C3	H8	108.488
H7	C3	H9	108.488	H8	C3	H9	106.536

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.089
2	C	-0.109
3	C	-0.258
4	Cl	-0.103
5	H	0.123
6	H	0.117
7	H	0.106
8	H	0.107
9	H	0.107

	x	y	z	Total
	-1.559	0.370	0.000	1.602
CHELPG
AIM
ESP

	x	y	z
x	10.051	0.403	0.000
y	0.403	7.178	0.000
z	0.000	0.000	4.831

<r²>	120.788
(<r²>)^1/2	10.990

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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