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	hartrees
Energy at 0K	-690.587826
Energy at 298.15K	-690.592855
HF Energy	-689.618131
Nuclear repulsion energy	314.764712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3097	3.20
2	A₁	3265	3086	15.18
3	A₁	3244	3066	0.10
4	A₁	1677	1585	25.33
5	A₁	1549	1464	35.10
6	A₁	1224	1157	0.02
7	A₁	1141	1079	37.46
8	A₁	1059	1001	13.47
9	A₁	1021	965	5.40
10	A₁	723	684	18.78
11	A₁	424	400	2.48
12	A₂	933	882	0.00
13	A₂	838	792	0.00
14	A₂	394	372	0.00
15	B₁	918	868	0.20
16	B₁	875	827	0.56
17	B₁	733	693	98.27
18	B₁	471	445	1.54
19	B₁	408	386	5.47
20	B₁	180	170	0.32
21	B₂	3273	3094	11.36
22	B₂	3252	3075	7.97
23	B₂	1672	1580	1.73
24	B₂	1508	1426	4.86
25	B₂	1366	1292	0.30
26	B₂	1307	1236	0.15
27	B₂	1196	1131	0.00
28	B₂	1118	1057	3.50
29	B₂	629	595	0.18
30	B₂	299	283	0.08

Atom	y (Å)	z (Å)
Cl1	0.000	2.258
C2	0.000	0.511
C3	1.216	-0.175
C4	-1.216	-0.175
C5	1.209	-1.573
C6	-1.209	-1.573
C7	0.000	-2.276
H8	2.147	0.375
H9	-2.147	0.375
H10	2.150	-2.109
H11	-2.150	-2.109
H12	0.000	-3.358

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7473	2.7204	2.7204	4.0180	4.0180	4.5342	2.8561	2.8561	4.8681	4.8681	5.6168
C2	1.7473		1.3963	1.3963	2.4097	2.4097	2.7869	2.1517	2.1517	3.3895	3.3895	3.8694
C3	2.7204	1.3963		2.4321	1.3983	2.7995	2.4274	1.0818	3.4082	2.1478	3.8823	3.4077
C4	2.7204	1.3963	2.4321		2.7995	1.3983	2.4274	3.4082	1.0818	3.8823	2.1478	3.4077
C5	4.0180	2.4097	1.3983	2.7995		2.4184	1.3984	2.1627	3.8812	1.0828	3.4018	2.1560
C6	4.0180	2.4097	2.7995	1.3983	2.4184		1.3984	3.8812	2.1627	3.4018	1.0828	2.1560
C7	4.5342	2.7869	2.4274	2.4274	1.3984	1.3984		3.4117	3.4117	2.1567	2.1567	1.0825
H8	2.8561	2.1517	1.0818	3.4082	2.1627	3.8812	3.4117		4.2948	2.4843	4.9640	4.3071
H9	2.8561	2.1517	3.4082	1.0818	3.8812	2.1627	3.4117	4.2948		4.9640	2.4843	4.3071
H10	4.8681	3.3895	2.1478	3.8823	1.0828	3.4018	2.1567	2.4843	4.9640		4.3004	2.4868
H11	4.8681	3.3895	3.8823	2.1478	3.4018	1.0828	2.1567	4.9640	2.4843	4.3004		2.4868
H12	5.6168	3.8694	3.4077	3.4077	2.1560	2.1560	1.0825	4.3071	4.3071	2.4868	2.4868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.431	Cl1	C2	C4	119.431
C2	C3	C5	119.150	C2	C3	H8	119.992
C2	C4	C6	119.150	C2	C4	H9	119.992
C3	C2	C4	121.137	C3	C5	C7	120.437
C3	C5	H10	119.372	C4	C6	C7	120.437
C4	C6	H11	119.372	C5	C3	H8	120.859
C5	C7	C6	119.689	C5	C7	H12	120.155
C6	C4	H9	120.859	C6	C7	H12	120.155
C7	C5	H10	120.190	C7	C6	H11	120.190

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)