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	hartrees
Energy at 0K	-691.741593
Energy at 298.15K	-691.746901
Nuclear repulsion energy	314.879663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3115	1.11
2	A₁	3216	3103	11.62
3	A₁	3193	3081	0.13
4	A₁	1649	1591	23.88
5	A₁	1504	1452	46.17
6	A₁	1185	1143	0.29
7	A₁	1113	1074	41.15
8	A₁	1050	1013	10.16
9	A₁	1009	974	8.55
10	A₁	712	687	24.13
11	A₁	419	404	3.93
12	A₂	983	949	0.00
13	A₂	845	815	0.00
14	A₂	415	400	0.00
15	B₁	1005	970	0.06
16	B₁	922	889	2.05
17	B₁	757	730	45.08
18	B₁	704	679	19.85
19	B₁	481	464	7.56
20	B₁	189	182	0.09
21	B₂	3226	3113	4.78
22	B₂	3202	3090	7.79
23	B₂	1649	1592	2.71
24	B₂	1473	1422	5.56
25	B₂	1374	1326	0.12
26	B₂	1312	1266	0.13
27	B₂	1169	1128	0.07
28	B₂	1095	1057	6.30
29	B₂	620	598	0.30
30	B₂	297	287	0.15

Atom	y (Å)	z (Å)
Cl1	0.000	2.257
C2	0.000	0.508
C3	1.215	-0.176
C4	-1.215	-0.176
C5	1.207	-1.571
C6	-1.207	-1.571
C7	0.000	-2.272
H8	2.153	0.381
H9	-2.153	0.381
H10	2.156	-2.111
H11	-2.156	-2.111
H12	0.000	-3.364

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7487	2.7195	2.7195	4.0138	4.0138	4.5291	2.8555	2.8555	4.8713	4.8713	5.6208
C2	1.7487		1.3947	1.3947	2.4042	2.4042	2.7804	2.1567	2.1567	3.3927	3.3927	3.8722
C3	2.7195	1.3947		2.4307	1.3952	2.7952	2.4231	1.0906	3.4141	2.1518	3.8875	3.4118
C4	2.7195	1.3947	2.4307		2.7952	1.3952	2.4231	3.4141	1.0906	3.8875	2.1518	3.4118
C5	4.0138	2.4042	1.3952	2.7952		2.4135	1.3956	2.1695	3.8858	1.0923	3.4060	2.1611
C6	4.0138	2.4042	2.7952	1.3952	2.4135		1.3956	3.8858	2.1695	3.4060	1.0923	2.1611
C7	4.5291	2.7804	2.4231	2.4231	1.3956	1.3956		3.4169	3.4169	2.1622	2.1622	1.0918
H8	2.8555	2.1567	1.0906	3.4141	2.1695	3.8858	3.4169		4.3060	2.4924	4.9780	4.3198
H9	2.8555	2.1567	3.4141	1.0906	3.8858	2.1695	3.4169	4.3060		4.9780	2.4924	4.3198
H10	4.8713	3.3927	2.1518	3.8875	1.0923	3.4060	2.1622	2.4924	4.9780		4.3123	2.4937
H11	4.8713	3.3927	3.8875	2.1518	3.4060	1.0923	2.1622	4.9780	2.4924	4.3123		2.4937
H12	5.6208	3.8722	3.4118	3.4118	2.1611	2.1611	1.0918	4.3198	4.3198	2.4937	2.4937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.376	Cl1	C2	C4	119.376
C2	C3	C5	119.022	C2	C3	H8	119.908
C2	C4	C6	119.022	C2	C4	H9	119.908
C3	C2	C4	121.248	C3	C5	C7	120.507
C3	C5	H10	119.278	C4	C6	C7	120.507
C4	C6	H11	119.278	C5	C3	H8	121.070
C5	C7	C6	119.694	C5	C7	H12	120.153
C6	C4	H9	121.070	C6	C7	H12	120.153
C7	C5	H10	120.215	C7	C6	H11	120.215

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3PW91/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	-0.083
2	C	-0.171
3	C	0.093
4	C	0.093
5	C	0.000
6	C	0.000
7	C	0.003
8	H	0.015
9	H	0.015
10	H	0.014
11	H	0.014
12	H	0.008

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)