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	hartrees
Energy at 0K	-686.634174
Energy at 298.15K	-686.639681
Nuclear repulsion energy	312.610285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3079	2.58
2	A₁	3286	3061	8.83
3	A₁	3262	3039	0.10
4	A₁	1676	1561	24.60
5	A₁	1592	1483	38.99
6	A₁	1282	1194	0.05
7	A₁	1153	1074	34.21
8	A₁	1099	1024	20.56
9	A₁	1064	991	0.05
10	A₁	737	686	25.01
11	A₁	417	388	5.50
12	A₂	1032	962	0.00
13	A₂	906	844	0.00
14	A₂	443	413	0.00
15	B₁	1028	958	0.24
16	B₁	985	918	6.03
17	B₁	807	752	70.53
18	B₁	734	684	33.20
19	B₁	507	472	11.16
20	B₁	201	188	0.08
21	B₂	3300	3074	3.11
22	B₂	3273	3049	7.07
23	B₂	1683	1568	3.94
24	B₂	1553	1446	9.34
25	B₂	1435	1337	0.61
26	B₂	1308	1219	0.80
27	B₂	1218	1134	0.49
28	B₂	1142	1064	2.45
29	B₂	677	631	0.27
30	B₂	287	268	0.34

Atom	y (Å)	z (Å)
Cl1	0.000	2.306
C2	0.000	0.475
C3	1.211	-0.195
C4	-1.211	-0.195
C5	1.207	-1.590
C6	-1.207	-1.590
C7	0.000	-2.289
H8	2.137	0.361
H9	-2.137	0.361
H10	2.146	-2.125
H11	-2.146	-2.125
H12	0.000	-3.370

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8311	2.7785	2.7785	4.0787	4.0787	4.5949	2.8896	2.8896	4.9237	4.9237	5.6756
C2	1.8311		1.3841	1.3841	2.3919	2.3919	2.7638	2.1398	2.1398	3.3716	3.3716	3.8445
C3	2.7785	1.3841		2.4229	1.3955	2.7924	2.4195	1.0791	3.3939	2.1452	3.8732	3.3983
C4	2.7785	1.3841	2.4229		2.7924	1.3955	2.4195	3.3939	1.0791	3.8732	2.1452	3.3983
C5	4.0787	2.3919	1.3955	2.7924		2.4146	1.3950	2.1608	3.8714	1.0807	3.3959	2.1505
C6	4.0787	2.3919	2.7924	1.3955	2.4146		1.3950	3.8714	2.1608	3.3959	1.0807	2.1505
C7	4.5949	2.7638	2.4195	2.4195	1.3950	1.3950		3.4038	3.4038	2.1523	2.1523	1.0807
H8	2.8896	2.1398	1.0791	3.3939	2.1608	3.8714	3.4038		4.2735	2.4861	4.9521	4.2989
H9	2.8896	2.1398	3.3939	1.0791	3.8714	2.1608	3.4038	4.2735		4.9521	2.4861	4.2989
H10	4.9237	3.3716	2.1452	3.8732	1.0807	3.3959	2.1523	2.4861	4.9521		4.2922	2.4807
H11	4.9237	3.3716	3.8732	2.1452	3.3959	1.0807	2.1523	4.9521	2.4861	4.2922		2.4807
H12	5.6756	3.8445	3.3983	3.3983	2.1505	2.1505	1.0807	4.2989	4.2989	2.4807	2.4807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.925	Cl1	C2	C4	118.925
C2	C3	C5	118.755	C2	C3	H8	120.112
C2	C4	C6	118.755	C2	C4	H9	120.112
C3	C2	C4	122.150	C3	C5	C7	120.237
C3	C5	H10	119.527	C4	C6	C7	120.237
C4	C6	H11	119.527	C5	C3	H8	121.132
C5	C7	C6	119.865	C5	C7	H12	120.068
C6	C4	H9	121.132	C6	C7	H12	120.068
C7	C5	H10	120.236	C7	C6	H11	120.236

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: CID/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: CID/3-21G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)