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	hartrees
Energy at 0K	-691.876004
Energy at 298.15K	-691.881351
Nuclear repulsion energy	316.386012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3094	1.60
2	A₁	3222	3083	12.17
3	A₁	3200	3062	0.09
4	A₁	1654	1583	26.41
5	A₁	1520	1454	50.12
6	A₁	1201	1149	0.06
7	A₁	1120	1071	44.95
8	A₁	1055	1010	13.88
9	A₁	1018	974	8.86
10	A₁	719	687	26.65
11	A₁	423	404	3.89
12	A₂	989	946	0.00
13	A₂	849	812	0.00
14	A₂	417	399	0.00
15	B₁	1011	968	0.03
16	B₁	924	884	2.03
17	B₁	759	726	59.09
18	B₁	708	677	27.20
19	B₁	484	463	12.26
20	B₁	189	181	0.25
21	B₂	3231	3091	5.80
22	B₂	3209	3070	7.89
23	B₂	1656	1584	2.70
24	B₂	1487	1423	7.02
25	B₂	1362	1303	0.26
26	B₂	1332	1275	0.01
27	B₂	1185	1133	0.03
28	B₂	1106	1058	4.96
29	B₂	627	599	0.32
30	B₂	301	288	0.01

Atom	y (Å)	z (Å)
Cl1	0.000	2.248
C2	0.000	0.505
C3	1.209	-0.175
C4	-1.209	-0.175
C5	1.201	-1.564
C6	-1.201	-1.564
C7	0.000	-2.262
H8	2.140	0.377
H9	-2.140	0.377
H10	2.143	-2.100
H11	-2.143	-2.100
H12	0.000	-3.345

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7430	2.7080	2.7080	3.9967	3.9967	4.5093	2.8417	2.8417	4.8471	4.8471	5.5923
C2	1.7430		1.3874	1.3874	2.3924	2.3924	2.7664	2.1433	2.1433	3.3730	3.3730	3.8493
C3	2.7080	1.3874		2.4188	1.3890	2.7823	2.4116	1.0820	3.3943	2.1392	3.8656	3.3923
C4	2.7080	1.3874	2.4188		2.7823	1.3890	2.4116	3.3943	1.0820	3.8656	2.1392	3.3923
C5	3.9967	2.3924	1.3890	2.7823		2.4027	1.3892	2.1564	3.8641	1.0834	3.3870	2.1479
C6	3.9967	2.3924	2.7823	1.3890	2.4027		1.3892	3.8641	2.1564	3.3870	1.0834	2.1479
C7	4.5093	2.7664	2.4116	2.4116	1.3892	1.3892		3.3974	3.3974	2.1490	2.1490	1.0830
H8	2.8417	2.1433	1.0820	3.3943	2.1564	3.8641	3.3974		4.2791	2.4775	4.9475	4.2932
H9	2.8417	2.1433	3.3943	1.0820	3.8641	2.1564	3.3974	4.2791		4.9475	2.4775	4.2932
H10	4.8471	3.3730	2.1392	3.8656	1.0834	3.3870	2.1490	2.4775	4.9475		4.2859	2.4782
H11	4.8471	3.3730	3.8656	2.1392	3.3870	1.0834	2.1490	4.9475	2.4775	4.2859		2.4782
H12	5.5923	3.8493	3.3923	3.3923	2.1479	2.1479	1.0830	4.2932	4.2932	2.4782	2.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.345	Cl1	C2	C4	119.345
C2	C3	C5	119.014	C2	C3	H8	119.937
C2	C4	C6	119.014	C2	C4	H9	119.937
C3	C2	C4	121.309	C3	C5	C7	120.470
C3	C5	H10	119.312	C4	C6	C7	120.470
C4	C6	H11	119.312	C5	C3	H8	121.050
C5	C7	C6	119.723	C5	C7	H12	120.138
C6	C4	H9	121.050	C6	C7	H12	120.138
C7	C5	H10	120.218	C7	C6	H11	120.218

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: mPW1PW91/6-311G**

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	-0.063
2	C	-0.260
3	C	0.017
4	C	0.017
5	C	-0.104
6	C	-0.104
7	C	-0.095
8	H	0.129
9	H	0.129
10	H	0.113
11	H	0.113
12	H	0.109

<r²>	250.221
(<r²>)^1/2	15.818

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)