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	hartrees
Energy at 0K	-688.416906
Energy at 298.15K	-688.422305
Nuclear repulsion energy	315.803833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3108	2.44
2	A₁	3241	3095	7.46
3	A₁	3220	3075	0.03
4	A₁	1630	1557	20.32
5	A₁	1534	1465	47.62
6	A₁	1237	1181	0.00
7	A₁	1124	1073	42.93
8	A₁	1063	1016	12.61
9	A₁	1040	993	0.03
10	A₁	723	691	24.16
11	A₁	425	405	4.68
12	A₂	1015	969	0.00
13	A₂	870	831	0.00
14	A₂	424	405	0.00
15	B₁	1044	997	0.34
16	B₁	956	912	5.12
17	B₁	784	749	54.38
18	B₁	729	696	50.12
19	B₁	489	467	12.10
20	B₁	195	186	0.28
21	B₂	3249	3103	3.26
22	B₂	3228	3083	5.58
23	B₂	1632	1558	3.47
24	B₂	1503	1435	9.29
25	B₂	1382	1319	0.83
26	B₂	1329	1269	0.19
27	B₂	1230	1174	0.11
28	B₂	1115	1065	4.36
29	B₂	646	617	0.26
30	B₂	297	284	0.11

Atom	y (Å)	z (Å)
Cl1	0.000	2.252
C2	0.000	0.506
C3	1.211	-0.176
C4	-1.211	-0.176
C5	1.205	-1.568
C6	-1.205	-1.568
C7	0.000	-2.267
H8	2.139	0.379
H9	-2.139	0.379
H10	2.145	-2.104
H11	-2.145	-2.104
H12	0.000	-3.349

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7468	2.7133	2.7133	4.0058	4.0058	4.5189	2.8441	2.8441	4.8559	4.8559	5.6011
C2	1.7468		1.3894	1.3894	2.3981	2.3981	2.7721	2.1432	2.1432	3.3781	3.3781	3.8543
C3	2.7133	1.3894		2.4218	1.3923	2.7880	2.4161	1.0814	3.3959	2.1427	3.8705	3.3962
C4	2.7133	1.3894	2.4218		2.7880	1.3923	2.4161	3.3959	1.0814	3.8705	2.1427	3.3962
C5	4.0058	2.3981	1.3923	2.7880		2.4092	1.3925	2.1594	3.8693	1.0825	3.3923	2.1499
C6	4.0058	2.3981	2.7880	1.3923	2.4092		1.3925	3.8693	2.1594	3.3923	1.0825	2.1499
C7	4.5189	2.7721	2.4161	2.4161	1.3925	1.3925		3.4020	3.4020	2.1512	2.1512	1.0822
H8	2.8441	2.1432	1.0814	3.3959	2.1594	3.8693	3.4020		4.2789	2.4826	4.9518	4.2976
H9	2.8441	2.1432	3.3959	1.0814	3.8693	2.1594	3.4020	4.2789		4.9518	2.4826	4.2976
H10	4.8559	3.3781	2.1427	3.8705	1.0825	3.3923	2.1512	2.4826	4.9518		4.2902	2.4800
H11	4.8559	3.3781	3.8705	2.1427	3.3923	1.0825	2.1512	4.9518	2.4826	4.2902		2.4800
H12	5.6011	3.8543	3.3962	3.3962	2.1499	2.1499	1.0822	4.2976	4.2976	2.4800	2.4800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.366	Cl1	C2	C4	119.366
C2	C3	C5	119.107	C2	C3	H8	119.799
C2	C4	C6	119.107	C2	C4	H9	119.799
C3	C2	C4	121.268	C3	C5	C7	120.367
C3	C5	H10	119.421	C4	C6	C7	120.367
C4	C6	H11	119.421	C5	C3	H8	121.094
C5	C7	C6	119.784	C5	C7	H12	120.108
C6	C4	H9	121.094	C6	C7	H12	120.108
C7	C5	H10	120.212	C7	C6	H11	120.212

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B1B95/3-21G*

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	Cl	0.050
2	C	-0.196
3	C	-0.188
4	C	-0.188
5	C	-0.203
6	C	-0.203
7	C	-0.211
8	H	0.238
9	H	0.238
10	H	0.223
11	H	0.223
12	H	0.219

<r²>	250.845
(<r²>)^1/2	15.838

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)