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	hartrees
Energy at 0K	-689.718242
Energy at 298.15K	-689.723920
HF Energy	-689.718242
Nuclear repulsion energy	317.874159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3362	3042	1.24
2	A₁	3348	3028	17.05
3	A₁	3323	3006	0.03
4	A₁	1764	1596	27.35
5	A₁	1637	1481	46.18
6	A₁	1283	1160	0.03
7	A₁	1188	1075	46.86
8	A₁	1112	1006	17.01
9	A₁	1084	981	0.82
10	A₁	760	687	24.42
11	A₁	446	403	4.04
12	A₂	1105	1000	0.00
13	A₂	943	853	0.00
14	A₂	456	412	0.00
15	B₁	1124	1017	0.07
16	B₁	1033	935	3.15
17	B₁	837	757	70.57
18	B₁	763	690	23.80
19	B₁	526	476	9.53
20	B₁	207	188	0.18
21	B₂	3360	3040	8.28
22	B₂	3334	3016	10.00
23	B₂	1761	1593	2.60
24	B₂	1594	1442	7.83
25	B₂	1451	1313	0.64
26	B₂	1314	1189	0.55
27	B₂	1187	1074	2.08
28	B₂	1159	1049	0.99
29	B₂	672	608	0.16
30	B₂	318	287	0.14

Atom	y (Å)	z (Å)
Cl1	0.000	2.241
C2	0.000	0.500
C3	1.202	-0.176
C4	-1.202	-0.176
C5	1.195	-1.558
C6	-1.195	-1.558
C7	0.000	-2.252
H8	2.124	0.369
H9	-2.124	0.369
H10	2.127	-2.090
H11	-2.127	-2.090
H12	0.000	-3.325

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7417	2.6999	2.6999	3.9832	3.9832	4.4934	2.8317	2.8317	4.8255	4.8255	5.5659
C2	1.7417		1.3790	1.3790	2.3799	2.3799	2.7517	2.1283	2.1283	3.3512	3.3512	3.8242
C3	2.6999	1.3790		2.4042	1.3822	2.7673	2.3988	1.0711	3.3707	2.1257	3.8400	3.3701
C4	2.6999	1.3790	2.4042		2.7673	1.3822	2.3988	3.3707	1.0711	3.8400	2.1257	3.3701
C5	3.9832	2.3799	1.3822	2.7673		2.3905	1.3820	2.1393	3.8384	1.0728	3.3645	2.1327
C6	3.9832	2.3799	2.7673	1.3822	2.3905		1.3820	3.8384	2.1393	3.3645	1.0728	2.1327
C7	4.4934	2.7517	2.3988	2.3988	1.3820	1.3820		3.3736	3.3736	2.1331	2.1331	1.0725
H8	2.8317	2.1283	1.0711	3.3707	2.1393	3.8384	3.3736		4.2485	2.4589	4.9111	4.2607
H9	2.8317	2.1283	3.3707	1.0711	3.8384	2.1393	3.3736	4.2485		4.9111	2.4589	4.2607
H10	4.8255	3.3512	2.1257	3.8400	1.0728	3.3645	2.1331	2.4589	4.9111		4.2539	2.4592
H11	4.8255	3.3512	3.8400	2.1257	3.3645	1.0728	2.1331	4.9111	2.4589	4.2539		2.4592
H12	5.5659	3.8242	3.3701	3.3701	2.1327	2.1327	1.0725	4.2607	4.2607	2.4592	2.4592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.343	Cl1	C2	C4	119.343
C2	C3	C5	119.060	C2	C3	H8	120.074
C2	C4	C6	119.060	C2	C4	H9	120.074
C3	C2	C4	121.313	C3	C5	C7	120.415
C3	C5	H10	119.435	C4	C6	C7	120.415
C4	C6	H11	119.435	C5	C3	H8	120.866
C5	C7	C6	119.737	C5	C7	H12	120.132
C6	C4	H9	120.866	C6	C7	H12	120.132
C7	C5	H10	120.151	C7	C6	H11	120.151

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/daug-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	-0.759
2	C	2.045
3	C	-0.880
4	C	-0.880
5	C	-0.658
6	C	-0.658
7	C	-0.634
8	H	0.385
9	H	0.385
10	H	0.517
11	H	0.517
12	H	0.620

<r²>	248.882
(<r²>)^1/2	15.776

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)