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	hartrees
Energy at 0K	-691.821705
Energy at 298.15K	-691.826888
HF Energy	-691.821705
Nuclear repulsion energy	314.897211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3106	1.11
2	A₁	3142	3094	18.83
3	A₁	3120	3072	0.19
4	A₁	1581	1557	25.60
5	A₁	1475	1452	40.40
6	A₁	1173	1155	0.00
7	A₁	1071	1055	44.66
8	A₁	1024	1008	19.62
9	A₁	1001	986	3.07
10	A₁	694	683	26.85
11	A₁	406	399	5.63
12	A₂	953	939	0.00
13	A₂	818	805	0.00
14	A₂	403	396	0.00
15	B₁	975	960	0.12
16	B₁	895	881	2.16
17	B₁	734	723	54.70
18	B₁	682	671	19.87
19	B₁	465	458	8.79
20	B₁	179	176	0.14
21	B₂	3152	3104	9.61
22	B₂	3128	3081	11.35
23	B₂	1585	1560	2.35
24	B₂	1445	1423	4.41
25	B₂	1330	1309	0.41
26	B₂	1303	1283	0.09
27	B₂	1159	1141	0.10
28	B₂	1075	1058	5.02
29	B₂	615	605	0.22
30	B₂	292	288	0.07

Atom	y (Å)	z (Å)
Cl1	0.000	2.259
C2	0.000	0.506
C3	1.216	-0.177
C4	-1.216	-0.177
C5	1.207	-1.572
C6	-1.207	-1.572
C7	0.000	-2.273
H8	2.148	0.377
H9	-2.148	0.377
H10	2.150	-2.109
H11	-2.150	-2.109
H12	0.000	-3.358

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7535	2.7226	2.7226	4.0169	4.0169	4.5319	2.8561	2.8561	4.8693	4.8693	5.6173
C2	1.7535		1.3941	1.3941	2.4029	2.4029	2.7784	2.1517	2.1517	3.3858	3.3858	3.8638
C3	2.7226	1.3941		2.4312	1.3952	2.7955	2.4228	1.0842	3.4087	2.1468	3.8814	3.4055
C4	2.7226	1.3941	2.4312		2.7955	1.3952	2.4228	3.4087	1.0842	3.8814	2.1468	3.4055
C5	4.0169	2.4029	1.3952	2.7955		2.4138	1.3955	2.1640	3.8796	1.0859	3.4001	2.1556
C6	4.0169	2.4029	2.7955	1.3952	2.4138		1.3955	3.8796	2.1640	3.4001	1.0859	2.1556
C7	4.5319	2.7784	2.4228	2.4228	1.3955	1.3955		3.4106	3.4106	2.1567	2.1567	1.0854
H8	2.8561	2.1517	1.0842	3.4087	2.1640	3.8796	3.4106		4.2957	2.4861	4.9655	4.3083
H9	2.8561	2.1517	3.4087	1.0842	3.8796	2.1640	3.4106	4.2957		4.9655	2.4861	4.3083
H10	4.8693	3.3858	2.1468	3.8814	1.0859	3.4001	2.1567	2.4861	4.9655		4.3010	2.4867
H11	4.8693	3.3858	3.8814	2.1468	3.4001	1.0859	2.1567	4.9655	2.4861	4.3010		2.4867
H12	5.6173	3.8638	3.4055	3.4055	2.1556	2.1556	1.0854	4.3083	4.3083	2.4867	2.4867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.317	Cl1	C2	C4	119.317
C2	C3	C5	118.960	C2	C3	H8	119.983
C2	C4	C6	118.960	C2	C4	H9	119.983
C3	C2	C4	121.366	C3	C5	C7	120.492
C3	C5	H10	119.305	C4	C6	C7	120.492
C4	C6	H11	119.305	C5	C3	H8	121.057
C5	C7	C6	119.729	C5	C7	H12	120.135
C6	C4	H9	121.057	C6	C7	H12	120.135
C7	C5	H10	120.203	C7	C6	H11	120.203

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B97D3/aug-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	-0.384
2	C	0.525
3	C	-0.687
4	C	-0.687
5	C	-0.177
6	C	-0.177
7	C	-0.373
8	H	0.424
9	H	0.424
10	H	0.345
11	H	0.345
12	H	0.423

<r²>	252.625
(<r²>)^1/2	15.894

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)