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	hartrees
Energy at 0K	-686.701356
Energy at 298.15K	-686.706606
HF Energy	-686.130266
Nuclear repulsion energy	310.031597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3088	3.50
2	A₁	3220	3073	7.50
3	A₁	3197	3051	0.03
4	A₁	1585	1513	25.03
5	A₁	1531	1461	34.88
6	A₁	1247	1191	0.20
7	A₁	1108	1057	35.15
8	A₁	1062	1013	15.41
9	A₁	1017	971	0.79
10	A₁	711	678	20.76
11	A₁	398	380	4.98
12	A₂	942	900	0.00
13	A₂	846	808	0.00
14	A₂	423	404	0.00
15	B₁	934	892	0.04
16	B₁	903	862	4.93
17	B₁	753	718	85.38
18	B₁	683	652	14.30
19	B₁	479	457	10.22
20	B₁	190	181	0.10
21	B₂	3231	3084	3.32
22	B₂	3206	3060	6.24
23	B₂	1595	1522	4.55
24	B₂	1496	1428	7.31
25	B₂	1388	1325	0.66
26	B₂	1322	1261	0.45
27	B₂	1240	1183	0.12
28	B₂	1100	1050	2.50
29	B₂	653	623	0.27
30	B₂	275	263	0.28

Atom	y (Å)	z (Å)
Cl1	0.000	2.326
C2	0.000	0.478
C3	1.222	-0.197
C4	-1.222	-0.197
C5	1.217	-1.604
C6	-1.217	-1.604
C7	0.000	-2.309
H8	2.152	0.362
H9	-2.152	0.362
H10	2.162	-2.141
H11	-2.162	-2.141
H12	0.000	-3.395

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8480	2.8030	2.8030	4.1138	4.1138	4.6351	2.9140	2.9140	4.9624	4.9624	5.7213
C2	1.8480		1.3958	1.3958	2.4114	2.4114	2.7871	2.1555	2.1555	3.3957	3.3957	3.8733
C3	2.8030	1.3958		2.4439	1.4070	2.8159	2.4404	1.0850	3.4202	2.1594	3.9023	3.4241
C4	2.8030	1.3958	2.4439		2.8159	1.4070	2.4404	3.4202	1.0850	3.9023	2.1594	3.4241
C5	4.1138	2.4114	1.4070	2.8159		2.4345	1.4069	2.1763	3.9008	1.0864	3.4213	2.1661
C6	4.1138	2.4114	2.8159	1.4070	2.4345		1.4069	3.9008	2.1763	3.4213	1.0864	2.1661
C7	4.6351	2.7871	2.4404	2.4404	1.4069	1.4069		3.4301	3.4301	2.1681	2.1681	1.0862
H8	2.9140	2.1555	1.0850	3.4202	2.1763	3.9008	3.4301		4.3048	2.5025	4.9872	4.3298
H9	2.9140	2.1555	3.4202	1.0850	3.9008	2.1763	3.4301	4.3048		4.9872	2.5025	4.3298
H10	4.9624	3.3957	2.1594	3.9023	1.0864	3.4213	2.1681	2.5025	4.9872		4.3231	2.4991
H11	4.9624	3.3957	3.9023	2.1594	3.4213	1.0864	2.1681	4.9872	2.5025	4.3231		2.4991
H12	5.7213	3.8733	3.4241	3.4241	2.1661	2.1661	1.0862	4.3298	4.3298	2.4991	2.4991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.902	Cl1	C2	C4	118.902
C2	C3	C5	118.711	C2	C3	H8	120.134
C2	C4	C6	118.711	C2	C4	H9	120.134
C3	C2	C4	122.195	C3	C5	C7	120.287
C3	C5	H10	119.450	C4	C6	C7	120.287
C4	C6	H11	119.450	C5	C3	H8	121.155
C5	C7	C6	119.809	C5	C7	H12	120.096
C6	C4	H9	121.155	C6	C7	H12	120.096
C7	C5	H10	120.263	C7	C6	H11	120.263

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: MP2/3-21G

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	ESP
1	Cl	0.070	-0.136
2	C	-0.237	-0.009
3	C	-0.174	-0.046
4	C	-0.174	-0.046
5	C	-0.186	-0.189
6	C	-0.186	-0.189
7	C	-0.201	-0.082
8	H	0.229	0.131
9	H	0.229	0.131
10	H	0.211	0.152
11	H	0.211	0.152
12	H	0.208	0.130

<r²>	261.656
(<r²>)^1/2	16.176

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)