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	hartrees
Energy at 0K	-576.047331
Energy at 298.15K	-576.052616
HF Energy	-576.047331
Nuclear repulsion energy	147.114200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3387	3070	7.21
2	A	3305	2996	6.26
3	A	3276	2970	15.66
4	A	3266	2960	5.96
5	A	3221	2919	18.53
6	A	1853	1680	12.31
7	A	1600	1450	4.22
8	A	1567	1420	8.19
9	A	1447	1311	35.47
10	A	1430	1296	0.15
11	A	1311	1189	3.96
12	A	1160	1051	4.15
13	A	1123	1018	4.70
14	A	1090	988	59.24
15	A	1028	932	2.92
16	A	991	898	11.28
17	A	778	705	28.22
18	A	610	553	14.37
19	A	554	502	7.69
20	A	254	230	0.70
21	A	159	144	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.746	-0.767	-0.006
C2	-1.312	0.458	-0.002
C3	0.111	0.939	0.002
Cl4	1.365	-0.327	-0.000
H5	-1.083	-1.607	0.009
H6	-2.809	-0.953	0.023
H7	-2.058	1.239	-0.003
H8	0.213	1.548	-0.887
H9	0.211	1.544	0.894

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.2996	2.5215	3.1419	1.0703	1.0796	2.0305	3.1584	3.1591
C2	1.2996		1.5018	2.7895	2.0776	2.0573	1.0804	2.0734	2.0737
C3	2.5215	1.5018		1.7820	2.8120	3.4792	2.1894	1.0824	1.0823
Cl4	3.1419	2.7895	1.7820		2.7624	4.2207	3.7642	2.3721	2.3730
H5	1.0703	2.0776	2.8120	2.7624		1.8460	3.0088	3.5267	3.5194
H6	1.0796	2.0573	3.4792	4.2207	1.8460		2.3175	4.0273	4.0140
H7	2.0305	1.0804	2.1894	3.7642	3.0088	2.3175		2.4570	2.4583
H8	3.1584	2.0734	1.0824	2.3721	3.5267	4.0273	2.4570		1.7806
H9	3.1591	2.0737	1.0823	2.3730	3.5194	4.0140	2.4583	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.199	C1	C2	H7	116.814
C2	C1	H5	122.192	C2	C1	H6	119.414
C2	C3	Cl4	116.049	C2	C3	H8	105.561
C2	C3	H9	105.585	C3	C2	H7	114.987
Cl4	C3	H8	109.383	Cl4	C3	H9	109.453
H5	C1	H6	118.331	H8	C3	H9	110.689

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

using model chemistry: HF/Def2TZVPP

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	-0.128
2	C	-0.176
3	C	0.100
4	Cl	-0.180
5	H	0.076
6	H	0.075
7	H	0.073
8	H	0.081
9	H	0.081

	x	y	z	Total
	-1.425	1.470	0.002	2.047
CHELPG
AIM
ESP

	x	y	z
x	7.737	0.243	0.000
y	0.243	7.870	-0.000
z	0.000	-0.000	4.948

<r²>	116.069
(<r²>)^1/2	10.774

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

using model chemistry: HF/Def2TZVPP

States and conformations

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