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	hartrees
Energy at 0K	-691.880845
Energy at 298.15K	-691.886154
Nuclear repulsion energy	313.999669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3118	0.87
2	A₁	3202	3106	15.01
3	A₁	3178	3083	0.12
4	A₁	1634	1585	22.89
5	A₁	1503	1458	43.18
6	A₁	1185	1149	0.13
7	A₁	1102	1069	41.27
8	A₁	1044	1013	11.90
9	A₁	1011	981	7.08
10	A₁	708	687	24.96
11	A₁	415	402	4.66
12	A₂	984	955	0.00
13	A₂	848	822	0.00
14	A₂	418	405	0.00
15	B₁	1008	978	0.07
16	B₁	925	897	1.85
17	B₁	759	737	40.75
18	B₁	705	684	16.24
19	B₁	482	468	6.20
20	B₁	189	183	0.05
21	B₂	3213	3116	6.42
22	B₂	3188	3092	9.69
23	B₂	1636	1587	2.69
24	B₂	1472	1428	5.14
25	B₂	1351	1310	0.22
26	B₂	1316	1277	0.16
27	B₂	1170	1135	0.10
28	B₂	1092	1059	5.26
29	B₂	624	606	0.27
30	B₂	297	288	0.19

Atom	y (Å)	z (Å)
Cl1	0.000	2.267
C2	0.000	0.506
C3	1.217	-0.179
C4	-1.217	-0.179
C5	1.209	-1.576
C6	-1.209	-1.576
C7	0.000	-2.279
H8	2.155	0.378
H9	-2.155	0.378
H10	2.158	-2.117
H11	-2.158	-2.117
H12	0.000	-3.370

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7615	2.7322	2.7322	4.0294	4.0294	4.5460	2.8657	2.8657	4.8865	4.8865	5.6378
C2	1.7615		1.3967	1.3967	2.4078	2.4078	2.7845	2.1587	2.1587	3.3965	3.3965	3.8763
C3	2.7322	1.3967		2.4348	1.3978	2.8002	2.4273	1.0905	3.4181	2.1543	3.8925	3.4161
C4	2.7322	1.3967	2.4348		2.8002	1.3978	2.4273	3.4181	1.0905	3.8925	2.1543	3.4161
C5	4.0294	2.4078	1.3978	2.8002		2.4179	1.3981	2.1717	3.8906	1.0923	3.4103	2.1633
C6	4.0294	2.4078	2.8002	1.3978	2.4179		1.3981	3.8906	2.1717	3.4103	1.0923	2.1633
C7	4.5460	2.7845	2.4273	2.4273	1.3981	1.3981		3.4210	3.4210	2.1644	2.1644	1.0918
H8	2.8657	2.1587	1.0905	3.4181	2.1717	3.8906	3.4210		4.3099	2.4950	4.9829	4.3240
H9	2.8657	2.1587	3.4181	1.0905	3.8906	2.1717	3.4210	4.3099		4.9829	2.4950	4.3240
H10	4.8865	3.3965	2.1543	3.8925	1.0923	3.4103	2.1644	2.4950	4.9829		4.3166	2.4961
H11	4.8865	3.3965	3.8925	2.1543	3.4103	1.0923	2.1644	4.9829	2.4950	4.3166		2.4961
H12	5.6378	3.8763	3.4161	3.4161	2.1633	2.1633	1.0918	4.3240	4.3240	2.4961	2.4961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.348	Cl1	C2	C4	119.348
C2	C3	C5	119.000	C2	C3	H8	119.938
C2	C4	C6	119.000	C2	C4	H9	119.938
C3	C2	C4	121.304	C3	C5	C7	120.496
C3	C5	H10	119.292	C4	C6	C7	120.496
C4	C6	H11	119.292	C5	C3	H8	121.062
C5	C7	C6	119.704	C5	C7	H12	120.148
C6	C4	H9	121.062	C6	C7	H12	120.148
C7	C5	H10	120.212	C7	C6	H11	120.212

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/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	-0.093
2	C	-0.137
3	C	0.113
4	C	0.113
5	C	0.034
6	C	0.034
7	C	0.035
8	H	-0.019
9	H	-0.019
10	H	-0.018
11	H	-0.018
12	H	-0.024

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)