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	hartrees
Energy at 0K	-691.847425
Energy at 298.15K	-691.852759
Nuclear repulsion energy	315.391362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3107	1.27
2	A₁	3230	3096	10.91
3	A₁	3209	3075	0.12
4	A₁	1652	1583	27.41
5	A₁	1506	1444	45.92
6	A₁	1192	1143	0.15
7	A₁	1119	1072	41.62
8	A₁	1054	1010	11.53
9	A₁	1013	970	8.67
10	A₁	716	686	23.15
11	A₁	422	404	3.59
12	A₂	982	941	0.00
13	A₂	842	807	0.00
14	A₂	416	399	0.00
15	B₁	1000	958	0.03
16	B₁	918	880	2.33
17	B₁	754	723	60.34
18	B₁	702	673	21.02
19	B₁	483	462	9.78
20	B₁	190	182	0.17
21	B₂	3240	3105	4.13
22	B₂	3217	3083	7.62
23	B₂	1655	1586	2.20
24	B₂	1475	1414	5.95
25	B₂	1373	1316	0.28
26	B₂	1319	1264	0.10
27	B₂	1175	1126	0.03
28	B₂	1101	1055	6.08
29	B₂	622	596	0.23
30	B₂	298	286	0.09

Atom	y (Å)	z (Å)
Cl1	0.000	2.253
C2	0.000	0.506
C3	1.214	-0.174
C4	-1.214	-0.174
C5	1.205	-1.568
C6	-1.205	-1.568
C7	0.000	-2.268
H8	2.149	0.381
H9	-2.149	0.381
H10	2.152	-2.107
H11	-2.152	-2.107
H12	0.000	-3.357

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7470	2.7140	2.7140	4.0065	4.0065	4.5208	2.8500	2.8500	4.8621	4.8621	5.6096
C2	1.7470		1.3919	1.3919	2.3987	2.3987	2.7738	2.1530	2.1530	3.3850	3.3850	3.8626
C3	2.7140	1.3919		2.4288	1.3937	2.7924	2.4203	1.0877	3.4094	2.1482	3.8817	3.4062
C4	2.7140	1.3919	2.4288		2.7924	1.3937	2.4203	3.4094	1.0877	3.8817	2.1482	3.4062
C5	4.0065	2.3987	1.3937	2.7924		2.4108	1.3939	2.1660	3.8801	1.0892	3.4003	2.1569
C6	4.0065	2.3987	2.7924	1.3937	2.4108		1.3939	3.8801	2.1660	3.4003	1.0892	2.1569
C7	4.5208	2.7738	2.4203	2.4203	1.3939	1.3939		3.4116	3.4116	2.1579	2.1579	1.0888
H8	2.8500	2.1530	1.0877	3.4094	2.1660	3.8801	3.4116		4.2988	2.4885	4.9693	4.3120
H9	2.8500	2.1530	3.4094	1.0877	3.8801	2.1660	3.4116	4.2988		4.9693	2.4885	4.3120
H10	4.8621	3.3850	2.1482	3.8817	1.0892	3.4003	2.1579	2.4885	4.9693		4.3038	2.4884
H11	4.8621	3.3850	3.8817	2.1482	3.4003	1.0892	2.1579	4.9693	2.4885	4.3038		2.4884
H12	5.6096	3.8626	3.4062	3.4062	2.1569	2.1569	1.0888	4.3120	4.3120	2.4884	2.4884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.253	Cl1	C2	C4	119.253
C2	C3	C5	118.883	C2	C3	H8	120.023
C2	C4	C6	118.883	C2	C4	H9	120.023
C3	C2	C4	121.494	C3	C5	C7	120.512
C3	C5	H10	119.293	C4	C6	C7	120.512
C4	C6	H11	119.293	C5	C3	H8	121.093
C5	C7	C6	119.716	C5	C7	H12	120.142
C6	C4	H9	121.093	C6	C7	H12	120.142
C7	C5	H10	120.196	C7	C6	H11	120.196

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.295
2	C	0.279
3	C	0.403
4	C	0.403
5	C	0.836
6	C	0.836
7	C	0.269
8	H	-0.520
9	H	-0.520
10	H	-0.571
11	H	-0.571
12	H	-0.550

<r²>	251.633
(<r²>)^1/2	15.863

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)