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	hartrees
Energy at 0K	-686.810731
Energy at 298.15K	-686.816267
Nuclear repulsion energy	315.239855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3087	3.14
2	A₁	3288	3072	9.43
3	A₁	3265	3051	0.00
4	A₁	1682	1571	18.97
5	A₁	1592	1488	41.12
6	A₁	1284	1200	0.05
7	A₁	1161	1084	39.25
8	A₁	1100	1028	9.09
9	A₁	1065	995	0.67
10	A₁	751	702	21.07
11	A₁	435	406	4.48
12	A₂	1029	962	0.00
13	A₂	904	845	0.00
14	A₂	441	412	0.00
15	B₁	1032	964	0.02
16	B₁	974	910	4.44
17	B₁	802	749	80.88
18	B₁	731	683	23.11
19	B₁	506	473	10.38
20	B₁	203	189	0.17
21	B₂	3297	3081	5.53
22	B₂	3275	3060	6.25
23	B₂	1677	1567	3.46
24	B₂	1553	1451	9.52
25	B₂	1435	1341	0.80
26	B₂	1305	1219	0.35
27	B₂	1215	1135	0.18
28	B₂	1145	1070	2.54
29	B₂	679	634	0.21
30	B₂	311	290	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.260
C2	0.000	0.504
C3	1.211	-0.178
C4	-1.211	-0.178
C5	1.206	-1.572
C6	-1.206	-1.572
C7	0.000	-2.272
H8	2.139	0.373
H9	-2.139	0.373
H10	2.145	-2.107
H11	-2.145	-2.107
H12	0.000	-3.352

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7561	2.7224	2.7224	4.0177	4.0177	4.5321	2.8522	2.8522	4.8656	4.8656	5.6122
C2	1.7561		1.3899	1.3899	2.4012	2.4012	2.7759	2.1429	2.1429	3.3792	3.3792	3.8561
C3	2.7224	1.3899		2.4220	1.3942	2.7904	2.4188	1.0793	3.3949	2.1433	3.8707	3.3972
C4	2.7224	1.3899	2.4220		2.7904	1.3942	2.4188	3.3949	1.0793	3.8707	2.1433	3.3972
C5	4.0177	2.4012	1.3942	2.7904		2.4123	1.3944	2.1575	3.8696	1.0803	3.3933	2.1500
C6	4.0177	2.4012	2.7904	1.3942	2.4123		1.3944	3.8696	2.1575	3.3933	1.0803	2.1500
C7	4.5321	2.7759	2.4188	2.4188	1.3944	1.3944		3.4017	3.4017	2.1510	2.1510	1.0802
H8	2.8522	2.1429	1.0793	3.3949	2.1575	3.8696	3.4017		4.2777	2.4805	4.9499	4.2957
H9	2.8522	2.1429	3.3949	1.0793	3.8696	2.1575	3.4017	4.2777		4.9499	2.4805	4.2957
H10	4.8656	3.3792	2.1433	3.8707	1.0803	3.3933	2.1510	2.4805	4.9499		4.2894	2.4797
H11	4.8656	3.3792	3.8707	2.1433	3.3933	1.0803	2.1510	4.9499	2.4805	4.2894		2.4797
H12	5.6122	3.8561	3.3972	3.3972	2.1500	2.1500	1.0802	4.2957	4.2957	2.4797	2.4797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.390	Cl1	C2	C4	119.390
C2	C3	C5	119.192	C2	C3	H8	119.894
C2	C4	C6	119.192	C2	C4	H9	119.894
C3	C2	C4	121.220	C3	C5	C7	120.314
C3	C5	H10	119.490	C4	C6	C7	120.314
C4	C6	H11	119.490	C5	C3	H8	120.914
C5	C7	C6	119.767	C5	C7	H12	120.116
C6	C4	H9	120.914	C6	C7	H12	120.116
C7	C5	H10	120.195	C7	C6	H11	120.195

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)