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	hartrees
Energy at 0K	-691.455312
Energy at 298.15K	-691.460472
Nuclear repulsion energy	314.700873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3114	1.16
2	A₁	3124	3103	13.53
3	A₁	3102	3081	0.15
4	A₁	1579	1568	24.05
5	A₁	1463	1453	44.27
6	A₁	1161	1153	0.03
7	A₁	1074	1067	43.23
8	A₁	1021	1014	13.38
9	A₁	990	983	5.61
10	A₁	693	688	24.24
11	A₁	406	403	4.07
12	A₂	942	935	0.00
13	A₂	813	808	0.00
14	A₂	402	399	0.00
15	B₁	963	957	0.12
16	B₁	889	882	2.65
17	B₁	733	728	47.14
18	B₁	685	681	24.93
19	B₁	466	463	8.00
20	B₁	182	180	0.12
21	B₂	3133	3112	6.25
22	B₂	3111	3090	8.73
23	B₂	1584	1573	2.80
24	B₂	1434	1424	5.38
25	B₂	1338	1328	0.17
26	B₂	1290	1281	0.21
27	B₂	1147	1139	0.11
28	B₂	1068	1061	5.86
29	B₂	605	601	0.27
30	B₂	287	285	0.12

Atom	y (Å)	z (Å)
Cl1	0.000	2.259
C2	0.000	0.508
C3	1.216	-0.176
C4	-1.216	-0.176
C5	1.208	-1.572
C6	-1.208	-1.572
C7	0.000	-2.274
H8	2.153	0.380
H9	-2.153	0.380
H10	2.156	-2.112
H11	-2.156	-2.112
H12	0.000	-3.364

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7511	2.7217	2.7217	4.0170	4.0170	4.5324	2.8571	2.8571	4.8733	4.8733	5.6225
C2	1.7511		1.3952	1.3952	2.4052	2.4052	2.7813	2.1565	2.1565	3.3924	3.3924	3.8715
C3	2.7217	1.3952		2.4324	1.3963	2.7973	2.4246	1.0892	3.4145	2.1517	3.8880	3.4118
C4	2.7217	1.3952	2.4324		2.7973	1.3963	2.4246	3.4145	1.0892	3.8880	2.1517	3.4118
C5	4.0170	2.4052	1.3963	2.7973		2.4154	1.3965	2.1692	3.8865	1.0907	3.4063	2.1605
C6	4.0170	2.4052	2.7973	1.3963	2.4154		1.3965	3.8865	2.1692	3.4063	1.0907	2.1605
C7	4.5324	2.7813	2.4246	2.4246	1.3965	1.3965		3.4171	3.4171	2.1616	2.1616	1.0902
H8	2.8571	2.1565	1.0892	3.4145	2.1692	3.8865	3.4171		4.3054	2.4921	4.9771	4.3187
H9	2.8571	2.1565	3.4145	1.0892	3.8865	2.1692	3.4171	4.3054		4.9771	2.4921	4.3187
H10	4.8733	3.3924	2.1517	3.8880	1.0907	3.4063	2.1616	2.4921	4.9771		4.3112	2.4928
H11	4.8733	3.3924	3.8880	2.1517	3.4063	1.0907	2.1616	4.9771	2.4921	4.3112		2.4928
H12	5.6225	3.8715	3.4118	3.4118	2.1605	2.1605	1.0902	4.3187	4.3187	2.4928	2.4928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.344	Cl1	C2	C4	119.344
C2	C3	C5	118.995	C2	C3	H8	119.946
C2	C4	C6	118.995	C2	C4	H9	119.946
C3	C2	C4	121.311	C3	C5	C7	120.490
C3	C5	H10	119.297	C4	C6	C7	120.490
C4	C6	H11	119.297	C5	C3	H8	121.059
C5	C7	C6	119.719	C5	C7	H12	120.140
C6	C4	H9	121.059	C6	C7	H12	120.140
C7	C5	H10	120.213	C7	C6	H11	120.213

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: PBEPBE/cc-pVTZ

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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Number	Element	Mulliken
1	Cl	-0.114
2	C	0.054
3	C	-0.094
4	C	-0.094
5	C	-0.090
6	C	-0.090
7	C	-0.103
8	H	0.110
9	H	0.110
10	H	0.105
11	H	0.105
12	H	0.104

<r²>	252.656
(<r²>)^1/2	15.895

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)