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	hartrees
Energy at 0K	-691.947257
Energy at 298.15K	-691.952519
HF Energy	-691.947257
Nuclear repulsion energy	315.151112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3099	1.10
2	A₁	3198	3087	12.59
3	A₁	3177	3067	0.07
4	A₁	1623	1567	25.87
5	A₁	1514	1462	46.43
6	A₁	1203	1161	0.00
7	A₁	1099	1061	41.94
8	A₁	1046	1010	21.15
9	A₁	1021	986	2.88
10	A₁	711	687	26.83
11	A₁	414	399	5.34
12	A₂	963	930	0.00
13	A₂	843	814	0.00
14	A₂	414	399	0.00
15	B₁	969	935	0.00
16	B₁	907	876	1.55
17	B₁	749	723	75.64
18	B₁	652	630	9.56
19	B₁	473	457	9.01
20	B₁	187	180	0.18
21	B₂	3208	3097	5.20
22	B₂	3185	3075	8.61
23	B₂	1626	1570	3.15
24	B₂	1482	1430	5.51
25	B₂	1348	1302	0.42
26	B₂	1318	1273	0.14
27	B₂	1188	1147	0.05
28	B₂	1100	1062	5.56
29	B₂	631	609	0.28
30	B₂	297	287	0.12

Atom	y (Å)	z (Å)
Cl1	0.000	2.257
C2	0.000	0.513
C3	1.207	-0.180
C4	-1.207	-0.180
C5	1.201	-1.570
C6	-1.201	-1.570
C7	0.000	-2.270
H8	2.141	0.367
H9	-2.141	0.367
H10	2.142	-2.106
H11	-2.142	-2.106
H12	0.000	-3.353

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7440	2.7196	2.7196	4.0114	4.0114	4.5271	2.8556	2.8556	4.8609	4.8609	5.6098
C2	1.7440		1.3921	1.3921	2.4048	2.4048	2.7830	2.1456	2.1456	3.3838	3.3838	3.8657
C3	2.7196	1.3921		2.4148	1.3904	2.7812	2.4138	1.0817	3.3924	2.1413	3.8640	3.3948
C4	2.7196	1.3921	2.4148		2.7812	1.3904	2.4138	3.3924	1.0817	3.8640	2.1413	3.3948
C5	4.0114	2.4048	1.3904	2.7812		2.4026	1.3902	2.1530	3.8629	1.0828	3.3860	2.1495
C6	4.0114	2.4048	2.7812	1.3904	2.4026		1.3902	3.8629	2.1530	3.3860	1.0828	2.1495
C7	4.5271	2.7830	2.4138	2.4138	1.3902	1.3902		3.3965	3.3965	2.1482	2.1482	1.0827
H8	2.8556	2.1456	1.0817	3.3924	2.1530	3.8629	3.3965		4.2813	2.4735	4.9456	4.2917
H9	2.8556	2.1456	3.3924	1.0817	3.8629	2.1530	3.3965	4.2813		4.9456	2.4735	4.2917
H10	4.8609	3.3838	2.1413	3.8640	1.0828	3.3860	2.1482	2.4735	4.9456		4.2840	2.4782
H11	4.8609	3.3838	3.8640	2.1413	3.3860	1.0828	2.1482	4.9456	2.4735	4.2840		2.4782
H12	5.6098	3.8657	3.3948	3.3948	2.1495	2.1495	1.0827	4.2917	4.2917	2.4782	2.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.850	Cl1	C2	C4	119.850
C2	C3	C5	119.597	C2	C3	H8	119.780
C2	C4	C6	119.597	C2	C4	H9	119.780
C3	C2	C4	120.301	C3	C5	C7	120.473
C3	C5	H10	119.431	C4	C6	C7	120.473
C4	C6	H11	119.431	C5	C3	H8	120.623
C5	C7	C6	119.558	C5	C7	H12	120.221
C6	C4	H9	120.623	C6	C7	H12	120.221
C7	C5	H10	120.097	C7	C6	H11	120.097

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/TZVP

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	-0.094
2	C	-0.099
3	C	-0.059
4	C	-0.059
5	C	-0.103
6	C	-0.103
7	C	-0.115
8	H	0.136
9	H	0.136
10	H	0.119
11	H	0.119
12	H	0.121

<r²>	252.656
(<r²>)^1/2	15.895

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)