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	hartrees
Energy at 0K	-686.738821
Energy at 298.15K	-686.744079
HF Energy	-686.130187
Nuclear repulsion energy	310.108419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3112	2.54
2	A₁	3184	3096	10.72
3	A₁	3161	3073	0.09
4	A₁	1607	1562	22.62
5	A₁	1537	1495	30.57
6	A₁	1241	1207	0.12
7	A₁	1114	1083	30.51
8	A₁	1064	1035	14.68
9	A₁	1022	994	0.47
10	A₁	712	692	18.80
11	A₁	399	388	4.03
12	A₂	957	930	0.00
13	A₂	851	828	0.00
14	A₂	420	409	0.00
15	B₁	948	921	0.09
16	B₁	916	890	5.37
17	B₁	757	736	72.33
18	B₁	687	668	21.75
19	B₁	479	465	9.67
20	B₁	190	185	0.07
21	B₂	3197	3109	5.03
22	B₂	3171	3083	7.44
23	B₂	1612	1568	3.94
24	B₂	1499	1458	7.06
25	B₂	1387	1349	0.51
26	B₂	1266	1231	0.68
27	B₂	1178	1146	0.30
28	B₂	1101	1071	2.31
29	B₂	653	635	0.26
30	B₂	275	268	0.35

Atom	y (Å)	z (Å)
Cl1	0.000	2.325
C2	0.000	0.478
C3	1.221	-0.197
C4	-1.221	-0.197
C5	1.217	-1.603
C6	-1.217	-1.603
C7	0.000	-2.308
H8	2.153	0.363
H9	-2.153	0.363
H10	2.163	-2.142
H11	-2.163	-2.142
H12	0.000	-3.396

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8471	2.8018	2.8018	4.1123	4.1123	4.6328	2.9131	2.9131	4.9633	4.9633	5.7216
C2	1.8471		1.3950	1.3950	2.4107	2.4107	2.7857	2.1563	2.1563	3.3975	3.3975	3.8745
C3	2.8018	1.3950		2.4419	1.4064	2.8145	2.4387	1.0874	3.4203	2.1615	3.9034	3.4248
C4	2.8018	1.3950	2.4419		2.8145	1.4064	2.4387	3.4203	1.0874	3.9034	2.1615	3.4248
C5	4.1123	2.4107	1.4064	2.8145		2.4339	1.4063	2.1776	3.9017	1.0889	3.4228	2.1674
C6	4.1123	2.4107	2.8145	1.4064	2.4339		1.4063	3.9017	2.1776	3.4228	1.0889	2.1674
C7	4.6328	2.7857	2.4387	2.4387	1.4063	1.4063		3.4306	3.4306	2.1695	2.1695	1.0888
H8	2.9131	2.1563	1.0874	3.4203	2.1776	3.9017	3.4306		4.3064	2.5050	4.9906	4.3325
H9	2.9131	2.1563	3.4203	1.0874	3.9017	2.1776	3.4306	4.3064		4.9906	2.5050	4.3325
H10	4.9633	3.3975	2.1615	3.9034	1.0889	3.4228	2.1695	2.5050	4.9906		4.3263	2.5006
H11	4.9633	3.3975	3.9034	2.1615	3.4228	1.0889	2.1695	4.9906	2.5050	4.3263		2.5006
H12	5.7216	3.8745	3.4248	3.4248	2.1674	2.1674	1.0888	4.3325	4.3325	2.5006	2.5006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.923	Cl1	C2	C4	118.923
C2	C3	C5	118.760	C2	C3	H8	120.096
C2	C4	C6	118.760	C2	C4	H9	120.096
C3	C2	C4	122.154	C3	C5	C7	120.235
C3	C5	H10	119.502	C4	C6	C7	120.235
C4	C6	H11	119.502	C5	C3	H8	121.144
C5	C7	C6	119.855	C5	C7	H12	120.072
C6	C4	H9	121.144	C6	C7	H12	120.072
C7	C5	H10	120.263	C7	C6	H11	120.263

All results from a given calculation for C₆H₅Cl (chlorobenzene)

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

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)