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	hartrees
Energy at 0K	-687.965161
Energy at 298.15K	-687.970571
HF Energy	-687.965161
Nuclear repulsion energy	313.354833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3140	1.85
2	A₁	3244	3125	6.14
3	A₁	3222	3104	0.02
4	A₁	1634	1574	26.08
5	A₁	1542	1486	49.96
6	A₁	1240	1195	0.00
7	A₁	1124	1082	36.13
8	A₁	1070	1031	23.45
9	A₁	1046	1007	0.21
10	A₁	719	692	28.53
11	A₁	412	397	6.98
12	A₂	1023	986	0.00
13	A₂	874	842	0.00
14	A₂	431	416	0.00
15	B₁	1052	1013	0.62
16	B₁	967	932	6.01
17	B₁	790	761	53.66
18	B₁	734	707	56.67
19	B₁	492	474	13.23
20	B₁	195	188	0.14
21	B₂	3256	3137	0.86
22	B₂	3231	3112	5.76
23	B₂	1649	1589	4.26
24	B₂	1510	1455	9.92
25	B₂	1387	1336	0.59
26	B₂	1350	1301	0.85
27	B₂	1234	1189	0.11
28	B₂	1119	1078	4.67
29	B₂	655	631	0.34
30	B₂	281	271	0.28

Atom	y (Å)	z (Å)
Cl1	0.000	2.280
C2	0.000	0.502
C3	1.206	-0.188
C4	-1.206	-0.188
C5	1.203	-1.580
C6	-1.203	-1.580
C7	0.000	-2.281
H8	2.137	0.365
H9	-2.137	0.365
H10	2.145	-2.116
H11	-2.145	-2.116
H12	0.000	-3.365

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7776	2.7461	2.7461	4.0427	4.0427	4.5605	2.8687	2.8687	4.8908	4.8908	5.6441
C2	1.7776		1.3890	1.3890	2.4045	2.4045	2.7828	2.1410	2.1410	3.3843	3.3843	3.8664
C3	2.7461	1.3890		2.4116	1.3923	2.7823	2.4157	1.0828	3.3879	2.1446	3.8660	3.3980
C4	2.7461	1.3890	2.4116		2.7823	1.3923	2.4157	3.3879	1.0828	3.8660	2.1446	3.3980
C5	4.0427	2.4045	1.3923	2.7823		2.4063	1.3924	2.1578	3.8651	1.0837	3.3910	2.1523
C6	4.0427	2.4045	2.7823	1.3923	2.4063		1.3924	3.8651	2.1578	3.3910	1.0837	2.1523
C7	4.5605	2.7828	2.4157	2.4157	1.3924	1.3924		3.4012	3.4012	2.1516	2.1516	1.0836
H8	2.8687	2.1410	1.0828	3.3879	2.1578	3.8651	3.4012		4.2733	2.4810	4.9488	4.2986
H9	2.8687	2.1410	3.3879	1.0828	3.8651	2.1578	3.4012	4.2733		4.9488	2.4810	4.2986
H10	4.8908	3.3843	2.1446	3.8660	1.0837	3.3910	2.1516	2.4810	4.9488		4.2905	2.4823
H11	4.8908	3.3843	3.8660	2.1446	3.3910	1.0837	2.1516	4.9488	2.4810	4.2905		2.4823
H12	5.6441	3.8664	3.3980	3.3980	2.1523	2.1523	1.0836	4.2986	4.2986	2.4823	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.766	Cl1	C2	C4	119.766
C2	C3	C5	119.657	C2	C3	H8	119.517
C2	C4	C6	119.657	C2	C4	H9	119.517
C3	C2	C4	120.469	C3	C5	C7	120.333
C3	C5	H10	119.513	C4	C6	C7	120.333
C4	C6	H11	119.513	C5	C3	H8	120.826
C5	C7	C6	119.550	C5	C7	H12	120.225
C6	C4	H9	120.826	C6	C7	H12	120.225
C7	C5	H10	120.153	C7	C6	H11	120.153

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HSEh1PBE/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	0.115
2	C	-0.307
3	C	-0.182
4	C	-0.182
5	C	-0.210
6	C	-0.210
7	C	-0.219
8	H	0.250
9	H	0.250
10	H	0.233
11	H	0.233
12	H	0.229

<r²>	255.485
(<r²>)^1/2	15.984

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)