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	hartrees
Energy at 0K	-687.861678
Energy at 298.15K	-687.866855
Nuclear repulsion energy	310.721812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3140	1.31
2	A₁	3151	3123	8.46
3	A₁	3128	3100	0.01
4	A₁	1562	1547	26.23
5	A₁	1483	1470	48.95
6	A₁	1198	1187	0.00
7	A₁	1078	1068	38.07
8	A₁	1031	1021	24.86
9	A₁	1008	999	0.26
10	A₁	691	685	29.08
11	A₁	394	391	7.97
12	A₂	961	953	0.00
13	A₂	824	816	0.00
14	A₂	413	409	0.00
15	B₁	989	980	0.49
16	B₁	907	899	5.09
17	B₁	747	740	50.46
18	B₁	701	695	50.56
19	B₁	467	463	12.00
20	B₁	185	183	0.12
21	B₂	3165	3137	1.48
22	B₂	3138	3109	7.06
23	B₂	1581	1566	4.28
24	B₂	1457	1443	7.99
25	B₂	1336	1324	0.49
26	B₂	1321	1309	0.80
27	B₂	1196	1185	0.23
28	B₂	1080	1070	4.71
29	B₂	629	624	0.36
30	B₂	269	267	0.28

Atom	y (Å)	z (Å)
Cl1	0.000	2.312
C2	0.000	0.478
C3	1.225	-0.191
C4	-1.225	-0.191
C5	1.217	-1.597
C6	-1.217	-1.597
C7	0.000	-2.299
H8	2.159	0.372
H9	-2.159	0.372
H10	2.166	-2.139
H11	-2.166	-2.139
H12	0.000	-3.392

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8336	2.7858	2.7858	4.0932	4.0932	4.6108	2.9019	2.9019	4.9491	4.9491	5.7031
C2	1.8336		1.3953	1.3953	2.4051	2.4051	2.7772	2.1615	2.1615	3.3964	3.3964	3.8695
C3	2.7858	1.3953		2.4493	1.4060	2.8174	2.4385	1.0908	3.4301	2.1633	3.9100	3.4272
C4	2.7858	1.3953	2.4493		2.8174	1.4060	2.4385	3.4301	1.0908	3.9100	2.1633	3.4272
C5	4.0932	2.4051	1.4060	2.8174		2.4337	1.4052	2.1828	3.9081	1.0926	3.4256	2.1686
C6	4.0932	2.4051	2.8174	1.4060	2.4337		1.4052	3.9081	2.1828	3.4256	1.0926	2.1686
C7	4.6108	2.7772	2.4385	2.4385	1.4052	1.4052		3.4350	3.4350	2.1715	2.1715	1.0923
H8	2.9019	2.1615	1.0908	3.4301	2.1828	3.9081	3.4350		4.3179	2.5110	5.0006	4.3392
H9	2.9019	2.1615	3.4301	1.0908	3.9081	2.1828	3.4350	4.3179		5.0006	2.5110	4.3392
H10	4.9491	3.3964	2.1633	3.9100	1.0926	3.4256	2.1715	2.5110	5.0006		4.3312	2.5020
H11	4.9491	3.3964	3.9100	2.1633	3.4256	1.0926	2.1715	5.0006	2.5110	4.3312		2.5020
H12	5.7031	3.8695	3.4272	3.4272	2.1686	2.1686	1.0923	4.3392	4.3392	2.5020	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.630	Cl1	C2	C4	118.630
C2	C3	C5	118.312	C2	C3	H8	120.294
C2	C4	C6	118.312	C2	C4	H9	120.294
C3	C2	C4	122.739	C3	C5	C7	120.323
C3	C5	H10	119.419	C4	C6	C7	120.323
C4	C6	H11	119.419	C5	C3	H8	121.394
C5	C7	C6	119.990	C5	C7	H12	120.005
C6	C4	H9	121.394	C6	C7	H12	120.005
C7	C5	H10	120.257	C7	C6	H11	120.257

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: PBEPBE/3-21G

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	-0.278
3	C	-0.166
4	C	-0.166
5	C	-0.189
6	C	-0.189
7	C	-0.197
8	H	0.227
9	H	0.227
10	H	0.211
11	H	0.211
12	H	0.207

<r²>	259.305
(<r²>)^1/2	16.103

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)