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	hartrees
Energy at 0K	-691.377651
Energy at 298.15K	-691.382794
Nuclear repulsion energy	313.044303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3132	0.65
2	A₁	3137	3119	12.98
3	A₁	3114	3096	0.17
4	A₁	1592	1582	24.48
5	A₁	1455	1446	43.68
6	A₁	1149	1142	0.35
7	A₁	1076	1070	43.08
8	A₁	1021	1015	9.31
9	A₁	980	974	8.89
10	A₁	691	687	24.37
11	A₁	407	404	4.25
12	A₂	944	938	0.00
13	A₂	814	809	0.00
14	A₂	402	400	0.00
15	B₁	968	962	0.05
16	B₁	886	881	1.65
17	B₁	731	727	38.72
18	B₁	683	679	17.90
19	B₁	466	463	6.91
20	B₁	182	181	0.08
21	B₂	3148	3130	5.18
22	B₂	3123	3105	8.66
23	B₂	1595	1586	2.63
24	B₂	1428	1419	4.46
25	B₂	1363	1355	0.04
26	B₂	1270	1262	0.19
27	B₂	1135	1128	0.09
28	B₂	1063	1057	6.45
29	B₂	602	598	0.30
30	B₂	290	288	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.269
C2	0.000	0.511
C3	1.223	-0.176
C4	-1.223	-0.176
C5	1.214	-1.580
C6	-1.214	-1.580
C7	0.000	-2.285
H8	2.167	0.385
H9	-2.167	0.385
H10	2.170	-2.124
H11	-2.170	-2.124
H12	0.000	-3.384

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7585	2.7346	2.7346	4.0361	4.0361	4.5542	2.8716	2.8716	4.8998	4.8998	5.6536
C2	1.7585		1.4031	1.4031	2.4176	2.4176	2.7958	2.1705	2.1705	3.4132	3.4132	3.8951
C3	2.7346	1.4031		2.4463	1.4035	2.8122	2.4375	1.0981	3.4362	2.1653	3.9121	3.4330
C4	2.7346	1.4031	2.4463		2.8122	1.4035	2.4375	3.4362	1.0981	3.9121	2.1653	3.4330
C5	4.0361	2.4176	1.4035	2.8122		2.4276	1.4037	2.1839	3.9103	1.0999	3.4271	2.1746
C6	4.0361	2.4176	2.8122	1.4035	2.4276		1.4037	3.9103	2.1839	3.4271	1.0999	2.1746
C7	4.5542	2.7958	2.4375	2.4375	1.4037	1.4037		3.4386	3.4386	2.1758	2.1758	1.0993
H8	2.8716	2.1705	1.0981	3.4362	2.1839	3.9103	3.4386		4.3338	2.5089	5.0101	4.3477
H9	2.8716	2.1705	3.4362	1.0981	3.9103	2.1839	3.4386	4.3338		5.0101	2.5089	4.3477
H10	4.8998	3.4132	2.1653	3.9121	1.0999	3.4271	2.1758	2.5089	5.0101		4.3396	2.5093
H11	4.8998	3.4132	3.9121	2.1653	3.4271	1.0999	2.1758	5.0101	2.5089	4.3396		2.5093
H12	5.6536	3.8951	3.4330	3.4330	2.1746	2.1746	1.0993	4.3477	4.3477	2.5093	2.5093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.334	Cl1	C2	C4	119.334
C2	C3	C5	118.952	C2	C3	H8	119.914
C2	C4	C6	118.952	C2	C4	H9	119.914
C3	C2	C4	121.333	C3	C5	C7	120.529
C3	C5	H10	119.258	C4	C6	C7	120.529
C4	C6	H11	119.258	C5	C3	H8	121.134
C5	C7	C6	119.705	C5	C7	H12	120.148
C6	C4	H9	121.134	C6	C7	H12	120.148
C7	C5	H10	120.213	C7	C6	H11	120.213

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: PBEPBE/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	-0.076
2	C	-0.154
3	C	0.108
4	C	0.108
5	C	0.021
6	C	0.021
7	C	0.026
8	H	-0.011
9	H	-0.011
10	H	-0.009
11	H	-0.009
12	H	-0.015

<r²>	254.752
(<r²>)^1/2	15.961

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)