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	hartrees
Energy at 0K	-577.522694
Energy at 298.15K	-577.527800
HF Energy	-577.522694
Nuclear repulsion energy	146.903929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3120	4.97
2	A	3178	3038	4.69
3	A	3161	3022	8.97
4	A	3140	3001	3.06
5	A	3092	2956	13.61
6	A	1747	1670	11.59
7	A	1465	1401	9.39
8	A	1453	1389	6.18
9	A	1340	1281	9.51
10	A	1327	1268	13.58
11	A	1212	1159	3.08
12	A	1083	1035	3.96
13	A	1037	992	17.29
14	A	986	943	31.52
15	A	945	903	8.49
16	A	933	892	7.22
17	A	745	712	21.50
18	A	556	531	15.33
19	A	523	500	3.88
20	A	240	230	0.66
21	A	151	145	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.747	-0.769	-0.006
C2	-1.313	0.460	-0.002
C3	0.111	0.940	0.002
Cl4	1.366	-0.327	-0.000
H5	-1.078	-1.610	0.009
H6	-2.813	-0.958	0.023
H7	-2.060	1.244	-0.003
H8	0.215	1.551	-0.890
H9	0.212	1.548	0.896

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3035	2.5245	3.1443	1.0750	1.0826	2.0373	3.1645	3.1652
C2	1.3035		1.5021	2.7916	2.0833	2.0645	1.0835	2.0766	2.0768
C3	2.5245	1.5021		1.7837	2.8139	3.4858	2.1919	1.0858	1.0858
Cl4	3.1443	2.7916	1.7837		2.7603	4.2260	3.7690	2.3760	2.3769
H5	1.0750	2.0833	2.8139	2.7603		1.8532	3.0186	3.5319	3.5247
H6	1.0826	2.0645	3.4858	4.2260	1.8532		2.3276	4.0369	4.0236
H7	2.0373	1.0835	2.1919	3.7690	3.0186	2.3276		2.4607	2.4620
H8	3.1645	2.0766	1.0858	2.3760	3.5319	4.0369	2.4607		1.7856
H9	3.1652	2.0768	1.0858	2.3769	3.5247	4.0236	2.4620	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.132	C1	C2	H7	116.896
C2	C1	H5	122.012	C2	C1	H6	119.532
C2	C3	Cl4	116.074	C2	C3	H8	105.592
C2	C3	H9	105.610	C3	C2	H7	114.973
Cl4	C3	H8	109.375	Cl4	C3	H9	109.443
H5	C1	H6	118.393	H8	C3	H9	110.623

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

using model chemistry: wB97X-D/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	-0.272
2	C	-0.135
3	C	-0.038
4	Cl	-0.163
5	H	0.133
6	H	0.118
7	H	0.133
8	H	0.111
9	H	0.111

	x	y	z	Total
	-1.324	1.432	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	8.034	0.166	0.000
y	0.166	7.928	-0.000
z	0.000	-0.000	4.622

<r²>	115.576
(<r²>)^1/2	10.751

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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