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	hartrees
Energy at 0K	-691.402430
Energy at 298.15K	-691.407726
HF Energy	-691.402430
Nuclear repulsion energy	315.845261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3090	1.47
2	A₁	3239	3078	14.08
3	A₁	3218	3058	0.10
4	A₁	1671	1588	23.95
5	A₁	1535	1458	46.75
6	A₁	1211	1151	0.09
7	A₁	1130	1074	41.82
8	A₁	1063	1010	11.41
9	A₁	1017	967	9.82
10	A₁	721	685	24.43
11	A₁	424	403	3.53
12	A₂	975	927	0.00
13	A₂	849	807	0.00
14	A₂	418	397	0.00
15	B₁	1003	953	0.17
16	B₁	920	874	2.93
17	B₁	759	721	59.81
18	B₁	703	668	15.80
19	B₁	482	458	6.84
20	B₁	192	182	0.08
21	B₂	3249	3087	6.51
22	B₂	3227	3066	8.74
23	B₂	1670	1587	2.77
24	B₂	1500	1426	6.17
25	B₂	1382	1313	0.22
26	B₂	1341	1274	0.07
27	B₂	1194	1135	0.06
28	B₂	1114	1059	4.56
29	B₂	626	594	0.26
30	B₂	301	286	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.249
C2	0.000	0.508
C3	1.212	-0.175
C4	-1.212	-0.175
C5	1.204	-1.566
C6	-1.204	-1.566
C7	0.000	-2.265
H8	2.146	0.380
H9	-2.146	0.380
H10	2.148	-2.104
H11	-2.148	-2.104
H12	0.000	-3.352

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7416	2.7101	2.7101	4.0012	4.0012	4.5147	2.8458	2.8458	4.8545	4.8545	5.6008
C2	1.7416		1.3912	1.3912	2.3983	2.3983	2.7731	2.1493	2.1493	3.3818	3.3818	3.8592
C3	2.7101	1.3912		2.4249	1.3920	2.7887	2.4170	1.0852	3.4034	2.1445	3.8752	3.4005
C4	2.7101	1.3912	2.4249		2.7887	1.3920	2.4170	3.4034	1.0852	3.8752	2.1445	3.4005
C5	4.0012	2.3983	1.3920	2.7887		2.4081	1.3922	2.1618	3.8738	1.0865	3.3951	2.1532
C6	4.0012	2.3983	2.7887	1.3920	2.4081		1.3922	3.8738	2.1618	3.3951	1.0865	2.1532
C7	4.5147	2.7731	2.4170	2.4170	1.3922	1.3922		3.4058	3.4058	2.1543	2.1543	1.0861
H8	2.8458	2.1493	1.0852	3.4034	2.1618	3.8738	3.4058		4.2910	2.4837	4.9603	4.3040
H9	2.8458	2.1493	3.4034	1.0852	3.8738	2.1618	3.4058	4.2910		4.9603	2.4837	4.3040
H10	4.8545	3.3818	2.1445	3.8752	1.0865	3.3951	2.1543	2.4837	4.9603		4.2965	2.4842
H11	4.8545	3.3818	3.8752	2.1445	3.3951	1.0865	2.1543	4.9603	2.4837	4.2965		2.4842
H12	5.6008	3.8592	3.4005	3.4005	2.1532	2.1532	1.0861	4.3040	4.3040	2.4842	2.4842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.366	Cl1	C2	C4	119.366
C2	C3	C5	119.021	C2	C3	H8	119.930
C2	C4	C6	119.021	C2	C4	H9	119.930
C3	C2	C4	121.268	C3	C5	C7	120.480
C3	C5	H10	119.312	C4	C6	C7	120.480
C4	C6	H11	119.312	C5	C3	H8	121.050
C5	C7	C6	119.730	C5	C7	H12	120.135
C6	C4	H9	121.050	C6	C7	H12	120.135
C7	C5	H10	120.207	C7	C6	H11	120.207

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: PBE1PBE/6-31G*

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	Cl	0.005
2	C	-0.116
3	C	-0.156
4	C	-0.156
5	C	-0.168
6	C	-0.168
7	C	-0.166
8	H	0.194
9	H	0.194
10	H	0.180
11	H	0.180
12	H	0.177

<r²>	250.449
(<r²>)^1/2	15.826

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)