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	hartrees
Energy at 0K	-577.505238
Energy at 298.15K	-577.510249
Nuclear repulsion energy	143.048422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3135	7.27
2	A	3198	3065	5.04
3	A	3175	3042	3.62
4	A	3169	3036	3.23
5	A	3105	2975	13.49
6	A	1737	1665	1.39
7	A	1465	1404	6.93
8	A	1428	1369	7.21
9	A	1316	1261	1.95
10	A	1264	1211	32.45
11	A	1221	1170	0.68
12	A	1113	1067	1.08
13	A	1026	984	12.15
14	A	962	922	6.90
15	A	960	920	34.51
16	A	900	862	6.47
17	A	761	729	55.31
18	A	610	584	8.90
19	A	402	386	0.83
20	A	284	272	5.99
21	A	109	105	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	2.229	-0.177	-0.312
C2	1.127	-0.155	0.438
C3	-0.036	0.731	0.164
Cl4	-1.542	-0.232	-0.123
H5	2.328	0.452	-1.200
H6	3.072	-0.822	-0.062
H7	1.044	-0.801	1.317
H8	-0.266	1.380	1.018
H9	0.119	1.348	-0.729

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3326	2.4859	3.7759	1.0929	1.0910	2.1083	3.2278	2.6361
C2	1.3326		1.4878	2.7283	2.1198	2.1164	1.0938	2.1533	2.1534
C3	2.4859	1.4878		1.8099	2.7436	3.4822	2.2007	1.0979	1.0965
Cl4	3.7759	2.7283	1.8099		4.0753	4.6523	3.0136	2.3513	2.3718
H5	1.0929	2.1198	2.7436	4.0753		1.8631	3.0907	3.5374	2.4297
H6	1.0910	2.1164	3.4822	4.6523	1.8631		2.4529	4.1431	3.7248
H7	2.1083	1.0938	2.2007	3.0136	3.0907	2.4529		2.5622	3.1079
H8	3.2278	2.1533	1.0979	2.3513	3.5374	4.1431	2.5622		1.7896
H9	2.6361	2.1534	1.0965	2.3718	2.4297	3.7248	3.1079	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.533	C1	C2	H7	120.339
C2	C1	H5	121.535	C2	C1	H6	121.356
C2	C3	Cl4	111.278	C2	C3	H8	111.881
C2	C3	H9	111.982	C3	C2	H7	116.123
Cl4	C3	H8	105.279	Cl4	C3	H9	106.805
H5	C1	H6	117.109	H8	C3	H9	109.279

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)

using model chemistry: mPW1PW91/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	-0.020
2	C	-0.087
3	C	-0.072
4	Cl	-0.144
5	H	0.045
6	H	0.055
7	H	0.034
8	H	0.103
9	H	0.087

	x	y	z	Total
	1.786	0.952	0.338	2.052
CHELPG
AIM
ESP

	x	y	z
x	9.004	-0.008	-0.830
y	-0.008	4.861	-0.404
z	-0.830	-0.404	5.046

<r²>	129.969
(<r²>)^1/2	11.400

All results from a given calculation for C3H5Cl (1-Propene, 3-chloro-)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)