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	hartrees
Energy at 0K	-691.802323
Energy at 298.15K	-691.807426
HF Energy	-691.802323
Nuclear repulsion energy	314.221741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3112	0.86
2	A₁	3144	3099	18.67
3	A₁	3122	3077	0.14
4	A₁	1583	1560	26.91
5	A₁	1478	1457	45.34
6	A₁	1179	1162	0.01
7	A₁	1070	1055	44.26
8	A₁	1025	1010	22.66
9	A₁	1001	987	3.96
10	A₁	694	684	29.43
11	A₁	404	398	6.61
12	A₂	917	904	0.00
13	A₂	809	797	0.00
14	A₂	398	392	0.00
15	B₁	928	915	0.02
16	B₁	867	854	1.16
17	B₁	719	709	71.47
18	B₁	629	620	7.60
19	B₁	456	449	8.77
20	B₁	178	175	0.18
21	B₂	3155	3109	9.22
22	B₂	3131	3085	11.62
23	B₂	1587	1564	3.15
24	B₂	1448	1427	4.55
25	B₂	1331	1312	0.38
26	B₂	1307	1288	0.02
27	B₂	1167	1151	0.12
28	B₂	1078	1063	5.74
29	B₂	618	609	0.29
30	B₂	294	290	0.12

Atom	y (Å)	z (Å)
Cl1	0.000	2.268
C2	0.000	0.502
C3	1.217	-0.180
C4	-1.217	-0.180
C5	1.208	-1.576
C6	-1.208	-1.576
C7	0.000	-2.277
H8	2.150	0.374
H9	-2.150	0.374
H10	2.153	-2.114
H11	-2.153	-2.114
H12	0.000	-3.364

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7668	2.7337	2.7337	4.0296	4.0296	4.5455	2.8659	2.8659	4.8823	4.8823	5.6323
C2	1.7668		1.3944	1.3944	2.4031	2.4031	2.7787	2.1542	2.1542	3.3873	3.3873	3.8656
C3	2.7337	1.3944		2.4332	1.3964	2.7976	2.4248	1.0855	3.4122	2.1487	3.8849	3.4088
C4	2.7337	1.3944	2.4332		2.7976	1.3964	2.4248	3.4122	1.0855	3.8849	2.1487	3.4088
C5	4.0296	2.4031	1.3964	2.7976		2.4153	1.3964	2.1658	3.8831	1.0873	3.4031	2.1576
C6	4.0296	2.4031	2.7976	1.3964	2.4153		1.3964	3.8831	2.1658	3.4031	1.0873	2.1576
C7	4.5455	2.7787	2.4248	2.4248	1.3964	1.3964		3.4135	3.4135	2.1589	2.1589	1.0868
H8	2.8659	2.1542	1.0855	3.4122	2.1658	3.8831	3.4135		4.3008	2.4876	4.9704	4.3123
H9	2.8659	2.1542	3.4122	1.0855	3.8831	2.1658	3.4135	4.3008		4.9704	2.4876	4.3123
H10	4.8823	3.3873	2.1487	3.8849	1.0873	3.4031	2.1589	2.4876	4.9704		4.3054	2.4894
H11	4.8823	3.3873	3.8849	2.1487	3.4031	1.0873	2.1589	4.9704	2.4876	4.3054		2.4894
H12	5.6323	3.8656	3.4088	3.4088	2.1576	2.1576	1.0868	4.3123	4.3123	2.4894	2.4894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.249	Cl1	C2	C4	119.249
C2	C3	C5	118.882	C2	C3	H8	120.091
C2	C4	C6	118.882	C2	C4	H9	120.091
C3	C2	C4	121.503	C3	C5	C7	120.504
C3	C5	H10	119.271	C4	C6	C7	120.504
C4	C6	H11	119.271	C5	C3	H8	121.027
C5	C7	C6	119.725	C5	C7	H12	120.138
C6	C4	H9	121.027	C6	C7	H12	120.138
C7	C5	H10	120.225	C7	C6	H11	120.225

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B97D3/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	-0.101
2	C	-0.068
3	C	-0.037
4	C	-0.037
5	C	-0.086
6	C	-0.086
7	C	-0.082
8	H	0.110
9	H	0.110
10	H	0.092
11	H	0.092
12	H	0.094

<r²>	253.609
(<r²>)^1/2	15.925

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)