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	hartrees
Energy at 0K	-691.859486
Energy at 298.15K	-691.864865
HF Energy	-691.859486
Nuclear repulsion energy	316.837532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3094	3.13
2	A₁	3225	3083	10.78
3	A₁	3204	3063	0.05
4	A₁	1660	1587	22.80
5	A₁	1531	1464	45.78
6	A₁	1213	1160	0.02
7	A₁	1125	1075	40.18
8	A₁	1059	1012	13.14
9	A₁	1027	981	4.78
10	A₁	723	691	22.52
11	A₁	423	405	3.61
12	A₂	1005	960	0.00
13	A₂	859	822	0.00
14	A₂	421	402	0.00
15	B₁	1022	977	0.10
16	B₁	940	898	4.01
17	B₁	766	732	45.87
18	B₁	713	682	34.08
19	B₁	487	466	8.44
20	B₁	188	179	0.15
21	B₂	3232	3090	6.38
22	B₂	3213	3072	6.68
23	B₂	1660	1587	2.65
24	B₂	1494	1428	6.69
25	B₂	1355	1295	0.41
26	B₂	1321	1262	0.12
27	B₂	1188	1135	0.06
28	B₂	1110	1061	5.13
29	B₂	630	603	0.27
30	B₂	298	285	0.12

Atom	y (Å)	z (Å)
Cl1	0.000	2.245
C2	0.000	0.501
C3	1.206	-0.176
C4	-1.206	-0.176
C5	1.198	-1.561
C6	-1.198	-1.561
C7	0.000	-2.256
H8	2.135	0.375
H9	-2.135	0.375
H10	2.137	-2.097
H11	-2.137	-2.097
H12	0.000	-3.337

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7435	2.7047	2.7047	3.9901	3.9901	4.5008	2.8383	2.8383	4.8390	4.8390	5.5815
C2	1.7435		1.3834	1.3834	2.3852	2.3852	2.7572	2.1388	2.1388	3.3640	3.3640	3.8379
C3	2.7047	1.3834		2.4125	1.3852	2.7748	2.4044	1.0798	3.3864	2.1344	3.8559	3.3830
C4	2.7047	1.3834	2.4125		2.7748	1.3852	2.4044	3.3864	1.0798	3.8559	2.1344	3.3830
C5	3.9901	2.3852	1.3852	2.7748		2.3963	1.3850	2.1507	3.8546	1.0810	3.3781	2.1420
C6	3.9901	2.3852	2.7748	1.3852	2.3963		1.3850	3.8546	2.1507	3.3781	1.0810	2.1420
C7	4.5008	2.7572	2.4044	2.4044	1.3850	1.3850		3.3881	3.3881	2.1432	2.1432	1.0807
H8	2.8383	2.1388	1.0798	3.3864	2.1507	3.8546	3.3881		4.2701	2.4713	4.9356	4.2817
H9	2.8383	2.1388	3.3864	1.0798	3.8546	2.1507	3.3881	4.2701		4.9356	2.4713	4.2817
H10	4.8390	3.3640	2.1344	3.8559	1.0810	3.3781	2.1432	2.4713	4.9356		4.2745	2.4710
H11	4.8390	3.3640	3.8559	2.1344	3.3781	1.0810	2.1432	4.9356	2.4713	4.2745		2.4710
H12	5.5815	3.8379	3.3830	3.3830	2.1420	2.1420	1.0807	4.2817	4.2817	2.4710	2.4710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.312	Cl1	C2	C4	119.312
C2	C3	C5	118.978	C2	C3	H8	120.024
C2	C4	C6	118.978	C2	C4	H9	120.024
C3	C2	C4	121.375	C3	C5	C7	120.443
C3	C5	H10	119.356	C4	C6	C7	120.443
C4	C6	H11	119.356	C5	C3	H8	120.998
C5	C7	C6	119.782	C5	C7	H12	120.109
C6	C4	H9	120.998	C6	C7	H12	120.109
C7	C5	H10	120.201	C7	C6	H11	120.201

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: wB97X-D/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	-0.105
2	C	0.052
3	C	-0.126
4	C	-0.126
5	C	-0.096
6	C	-0.096
7	C	-0.125
8	H	0.131
9	H	0.131
10	H	0.119
11	H	0.119
12	H	0.120

<r²>	249.566
(<r²>)^1/2	15.798

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)