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	hartrees
Energy at 0K	-691.746224
Energy at 298.15K	-691.751545
HF Energy	-691.746224
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3090	3.61
2	A₁	3247	3080	15.47
3	A₁	3226	3060	0.07
4	A₁	1679	1592	22.24
5	A₁	1544	1465	44.82
6	A₁	1223	1160	0.03
7	A₁	1133	1074	40.10
8	A₁	1065	1010	12.47
9	A₁	1023	970	8.57
10	A₁	724	686	24.05
11	A₁	424	403	3.88
12	A₂	990	939	0.00
13	A₂	859	815	0.00
14	A₂	420	399	0.00
15	B₁	1013	961	0.15
16	B₁	931	883	3.70
17	B₁	763	724	57.58
18	B₁	707	670	18.38
19	B₁	484	459	6.31
20	B₁	190	180	0.07
21	B₂	3255	3087	9.39
22	B₂	3235	3068	8.93
23	B₂	1677	1591	2.61
24	B₂	1507	1429	6.40
25	B₂	1364	1294	0.34
26	B₂	1340	1271	0.04
27	B₂	1201	1140	0.06
28	B₂	1120	1062	4.14
29	B₂	631	599	0.25
30	B₂	302	286	0.18

Atom	y (Å)	z (Å)
Cl1	0.000	2.254
C2	0.000	0.504
C3	1.212	-0.176
C4	-1.212	-0.176
C5	1.204	-1.568
C6	-1.204	-1.568
C7	0.000	-2.266
H8	2.145	0.376
H9	-2.145	0.376
H10	2.147	-2.106
H11	-2.147	-2.106
H12	0.000	-3.351

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7493	2.7156	2.7156	4.0065	4.0065	4.5192	2.8510	2.8510	4.8592	4.8592	5.6045
C2	1.7493		1.3902	1.3902	2.3964	2.3964	2.7699	2.1492	2.1492	3.3794	3.3794	3.8552
C3	2.7156	1.3902		2.4242	1.3914	2.7879	2.4153	1.0844	3.4025	2.1437	3.8734	3.3980
C4	2.7156	1.3902	2.4242		2.7879	1.3914	2.4153	3.4025	1.0844	3.8734	2.1437	3.3980
C5	4.0065	2.3964	1.3914	2.7879		2.4075	1.3914	2.1597	3.8722	1.0856	3.3933	2.1514
C6	4.0065	2.3964	2.7879	1.3914	2.4075		1.3914	3.8722	2.1597	3.3933	1.0856	2.1514
C7	4.5192	2.7699	2.4153	2.4153	1.3914	1.3914		3.4028	3.4028	2.1526	2.1526	1.0853
H8	2.8510	2.1492	1.0844	3.4025	2.1597	3.8722	3.4028		4.2906	2.4815	4.9577	4.3001
H9	2.8510	2.1492	3.4025	1.0844	3.8722	2.1597	3.4028	4.2906		4.9577	2.4815	4.3001
H10	4.8592	3.3794	2.1437	3.8734	1.0856	3.3933	2.1526	2.4815	4.9577		4.2934	2.4817
H11	4.8592	3.3794	3.8734	2.1437	3.3933	1.0856	2.1526	4.9577	2.4815	4.2934		2.4817
H12	5.6045	3.8552	3.3980	3.3980	2.1514	2.1514	1.0853	4.3001	4.3001	2.4817	2.4817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.321	Cl1	C2	C4	119.321
C2	C3	C5	118.976	C2	C3	H8	120.062
C2	C4	C6	118.976	C2	C4	H9	120.062
C3	C2	C4	121.358	C3	C5	C7	120.445
C3	C5	H10	119.355	C4	C6	C7	120.445
C4	C6	H11	119.355	C5	C3	H8	120.962
C5	C7	C6	119.800	C5	C7	H12	120.100
C6	C4	H9	120.962	C6	C7	H12	120.100
C7	C5	H10	120.200	C7	C6	H11	120.200

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: wB97X-D/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	-0.016
2	C	-0.090
3	C	-0.159
4	C	-0.159
5	C	-0.164
6	C	-0.164
7	C	-0.164
8	H	0.192
9	H	0.192
10	H	0.178
11	H	0.178
12	H	0.175

<r²>	250.921
(<r²>)^1/2	15.840

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)