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	hartrees
Energy at 0K	-34.740147
Energy at 298.15K	-34.745097
Nuclear repulsion energy	58.320086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3136	33.73
2	A	3223	3086	17.02
3	A	3207	3071	1.74
4	A	3173	3038	10.73
5	A	3132	2999	27.72
6	A	1714	1641	0.72
7	A	1493	1429	11.49
8	A	1449	1387	12.86
9	A	1322	1266	1.55
10	A	1287	1233	25.82
11	A	1225	1173	2.90
12	A	1119	1072	4.39
13	A	1046	1002	7.63
14	A	1003	960	99.92
15	A	960	919	12.47
16	A	906	868	7.27
17	A	730	699	64.01
18	A	586	561	14.74
19	A	396	380	1.20
20	A	272	260	8.61
21	A	103	99	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.264	-0.233	-0.313
C2	1.158	-0.098	0.479
C3	-0.003	0.780	0.096
Cl4	-1.585	-0.251	-0.102
H5	2.348	0.274	-1.279
H6	3.108	-0.857	-0.003
H7	1.086	-0.626	1.433
H8	-0.261	1.509	0.875
H9	0.144	1.282	-0.867

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3667	2.5165	3.8547	1.0943	1.0944	2.1431	3.2895	2.6639
C2	1.3667		1.5054	2.8077	2.1548	2.1473	1.0933	2.1804	2.1782
C3	2.5165	1.5054		1.8981	2.7699	3.5170	2.2251	1.0981	1.0961
Cl4	3.8547	2.8077	1.8981		4.1384	4.7330	3.1030	2.4092	2.4343
H5	1.0943	2.1548	2.7699	4.1384		1.8668	3.1241	3.6014	2.4578
H6	1.0944	2.1473	3.5170	4.7330	1.8668		2.4916	4.2095	3.7559
H7	2.1431	1.0933	2.2251	3.1030	3.1241	2.4916		2.5851	3.1337
H8	3.2895	2.1804	1.0981	2.4092	3.6014	4.2095	2.5851		1.8034
H9	2.6639	2.1782	1.0961	2.4343	2.4578	3.7559	3.1337	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.302	C1	C2	H7	120.783
C2	C1	H5	121.837	C2	C1	H6	121.102
C2	C3	Cl4	110.637	C2	C3	H8	112.817
C2	C3	H9	112.772	C3	C2	H7	116.913
Cl4	C3	H8	103.820	Cl4	C3	H9	105.638
H5	C1	H6	117.061	H8	C3	H9	110.547

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

using model chemistry: B1B95/CEP-31G

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	-0.531
2	C	0.095
3	C	-0.595
4	Cl	-0.091
5	H	0.227
6	H	0.177
7	H	0.285
8	H	0.206
9	H	0.227

	x	y	z	Total
	2.362	1.205	0.275	2.666
CHELPG
AIM
ESP

	x	y	z
x	9.216	0.334	-0.840
y	0.334	4.314	-0.104
z	-0.840	-0.104	4.363

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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