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	hartrees
Energy at 0K	-686.746280
Energy at 298.15K	-686.751517
HF Energy	-686.129625
Nuclear repulsion energy	309.701393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3094	2.56
2	A₁	3175	3077	10.80
3	A₁	3151	3054	0.10
4	A₁	1595	1546	22.47
5	A₁	1530	1483	31.05
6	A₁	1236	1198	0.07
7	A₁	1103	1069	32.17
8	A₁	1057	1024	16.27
9	A₁	1015	984	0.49
10	A₁	705	683	21.03
11	A₁	395	383	4.81
12	A₂	958	929	0.00
13	A₂	851	825	0.00
14	A₂	419	406	0.00
15	B₁	950	921	0.08
16	B₁	917	889	5.21
17	B₁	757	734	71.10
18	B₁	687	665	22.52
19	B₁	477	463	9.57
20	B₁	190	184	0.07
21	B₂	3189	3090	4.86
22	B₂	3162	3064	7.51
23	B₂	1602	1553	3.56
24	B₂	1493	1447	7.21
25	B₂	1381	1339	0.64
26	B₂	1260	1222	0.72
27	B₂	1173	1136	0.44
28	B₂	1095	1061	2.09
29	B₂	650	630	0.25
30	B₂	273	265	0.37

Atom	y (Å)	z (Å)
Cl1	0.000	2.329
C2	0.000	0.477
C3	1.223	-0.197
C4	-1.223	-0.197
C5	1.219	-1.605
C6	-1.219	-1.605
C7	0.000	-2.310
H8	2.155	0.363
H9	-2.155	0.363
H10	2.165	-2.144
H11	-2.165	-2.144
H12	0.000	-3.400

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8521	2.8066	2.8066	4.1186	4.1186	4.6394	2.9167	2.9167	4.9698	4.9698	5.7286
C2	1.8521		1.3962	1.3962	2.4125	2.4125	2.7872	2.1578	2.1578	3.3998	3.3998	3.8764
C3	2.8066	1.3962		2.4454	1.4080	2.8182	2.4413	1.0877	3.4238	2.1632	3.9075	3.4278
C4	2.8066	1.3962	2.4454		2.8182	1.4080	2.4413	3.4238	1.0877	3.9075	2.1632	3.4278
C5	4.1186	2.4125	1.4080	2.8182		2.4372	1.4079	2.1799	3.9058	1.0893	3.4264	2.1690
C6	4.1186	2.4125	2.8182	1.4080	2.4372		1.4079	3.9058	2.1799	3.4264	1.0893	2.1690
C7	4.6394	2.7872	2.4413	2.4413	1.4079	1.4079		3.4339	3.4339	2.1715	2.1715	1.0892
H8	2.9167	2.1578	1.0877	3.4238	2.1799	3.9058	3.4339		4.3097	2.5077	4.9951	4.3362
H9	2.9167	2.1578	3.4238	1.0877	3.9058	2.1799	3.4339	4.3097		4.9951	2.5077	4.3362
H10	4.9698	3.3998	2.1632	3.9075	1.0893	3.4264	2.1715	2.5077	4.9951		4.3303	2.5027
H11	4.9698	3.3998	3.9075	2.1632	3.4264	1.0893	2.1715	4.9951	2.5077	4.3303		2.5027
H12	5.7286	3.8764	3.4278	3.4278	2.1690	2.1690	1.0892	4.3362	4.3362	2.5027	2.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.870	Cl1	C2	C4	118.870
C2	C3	C5	118.703	C2	C3	H8	120.107
C2	C4	C6	118.703	C2	C4	H9	120.107
C3	C2	C4	122.261	C3	C5	C7	120.221
C3	C5	H10	119.499	C4	C6	C7	120.221
C4	C6	H11	119.499	C5	C3	H8	121.191
C5	C7	C6	119.891	C5	C7	H12	120.055
C6	C4	H9	121.191	C6	C7	H12	120.055
C7	C5	H10	120.280	C7	C6	H11	120.280

All results from a given calculation for C₆H₅Cl (chlorobenzene)

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

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)