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	hartrees
Energy at 0K	-690.565478
Energy at 298.15K	-690.570682
HF Energy	-689.611580
Nuclear repulsion energy	315.393734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3085	2.82
2	A₁	3279	3074	16.29
3	A₁	3257	3054	0.05
4	A₁	1697	1591	20.38
5	A₁	1563	1466	36.13
6	A₁	1232	1155	0.01
7	A₁	1154	1082	34.71
8	A₁	1071	1004	9.34
9	A₁	1028	964	7.26
10	A₁	730	684	17.73
11	A₁	427	400	2.14
12	A₂	944	885	0.00
13	A₂	850	797	0.00
14	A₂	406	381	0.00
15	B₁	939	880	0.08
16	B₁	893	837	1.05
17	B₁	747	700	71.24
18	B₁	553	519	0.17
19	B₁	466	437	4.76
20	B₁	191	179	0.05
21	B₂	3287	3082	11.30
22	B₂	3266	3063	8.69
23	B₂	1691	1586	2.24
24	B₂	1523	1428	5.55
25	B₂	1373	1288	0.24
26	B₂	1318	1236	0.03
27	B₂	1204	1129	0.03
28	B₂	1128	1057	2.57
29	B₂	633	594	0.18
30	B₂	302	283	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.255
C2	0.000	0.509
C3	1.213	-0.176
C4	-1.213	-0.176
C5	1.206	-1.570
C6	-1.206	-1.570
C7	0.000	-2.270
H8	2.143	0.375
H9	-2.143	0.375
H10	2.146	-2.106
H11	-2.146	-2.106
H12	0.000	-3.352

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7455	2.7164	2.7164	4.0106	4.0106	4.5250	2.8509	2.8509	4.8603	4.8603	5.6067
C2	1.7455		1.3932	1.3932	2.4039	2.4039	2.7795	2.1475	2.1475	3.3831	3.3831	3.8612
C3	2.7164	1.3932		2.4266	1.3946	2.7927	2.4207	1.0808	3.4015	2.1440	3.8746	3.4002
C4	2.7164	1.3932	2.4266		2.7927	1.3946	2.4207	3.4015	1.0808	3.8746	2.1440	3.4002
C5	4.0106	2.4039	1.3946	2.7927		2.4126	1.3948	2.1590	3.8734	1.0819	3.3950	2.1517
C6	4.0106	2.4039	2.7927	1.3946	2.4126		1.3948	3.8734	2.1590	3.3950	1.0819	2.1517
C7	4.5250	2.7795	2.4207	2.4207	1.3948	1.3948		3.4046	3.4046	2.1525	2.1525	1.0817
H8	2.8509	2.1475	1.0808	3.4015	2.1590	3.8734	3.4046		4.2866	2.4810	4.9553	4.2993
H9	2.8509	2.1475	3.4015	1.0808	3.8734	2.1590	3.4046	4.2866		4.9553	2.4810	4.2993
H10	4.8603	3.3831	2.1440	3.8746	1.0819	3.3950	2.1525	2.4810	4.9553		4.2924	2.4816
H11	4.8603	3.3831	3.8746	2.1440	3.3950	1.0819	2.1525	4.9553	2.4810	4.2924		2.4816
H12	5.6067	3.8612	3.4002	3.4002	2.1517	2.1517	1.0817	4.2993	4.2993	2.4816	2.4816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.441	Cl1	C2	C4	119.441
C2	C3	C5	119.153	C2	C3	H8	119.935
C2	C4	C6	119.153	C2	C4	H9	119.935
C3	C2	C4	121.118	C3	C5	C7	120.420
C3	C5	H10	119.400	C4	C6	C7	120.420
C4	C6	H11	119.400	C5	C3	H8	120.913
C5	C7	C6	119.737	C5	C7	H12	120.132
C6	C4	H9	120.913	C6	C7	H12	120.132
C7	C5	H10	120.180	C7	C6	H11	120.180

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: CCD/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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All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: CCD/6-31G**

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)