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	hartrees
Energy at 0K	-689.397483
Energy at 298.15K	-689.402660
Nuclear repulsion energy	315.871209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3123	1.23
2	A₁	3138	3114	3.69
3	A₁	3119	3095	0.12
4	A₁	1617	1605	30.38
5	A₁	1454	1443	52.79
6	A₁	1139	1131	1.57
7	A₁	1096	1088	39.97
8	A₁	1030	1022	6.11
9	A₁	984	977	10.45
10	A₁	703	698	21.67
11	A₁	415	412	3.10
12	A₂	938	931	0.00
13	A₂	799	793	0.00
14	A₂	403	400	0.00
15	B₁	966	959	0.05
16	B₁	878	871	2.26
17	B₁	729	724	34.47
18	B₁	687	682	43.51
19	B₁	470	467	11.59
20	B₁	183	182	0.18
21	B₂	3144	3120	0.62
22	B₂	3126	3102	4.14
23	B₂	1624	1611	2.40
24	B₂	1429	1418	6.26
25	B₂	1412	1402	0.13
26	B₂	1256	1246	0.11
27	B₂	1124	1115	0.01
28	B₂	1063	1055	9.00
29	B₂	602	597	0.28
30	B₂	291	289	0.08

Atom	y (Å)	z (Å)
Cl1	0.000	2.243
C2	0.000	0.507
C3	1.213	-0.171
C4	-1.213	-0.171
C5	1.204	-1.563
C6	-1.204	-1.563
C7	0.000	-2.262
H8	2.156	0.393
H9	-2.156	0.393
H10	2.160	-2.108
H11	-2.160	-2.108
H12	0.000	-3.361

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7364	2.7025	2.7025	3.9927	3.9927	4.5056	2.8406	2.8406	4.8577	4.8577	5.6048
C2	1.7364		1.3900	1.3900	2.3951	2.3951	2.7692	2.1585	2.1585	3.3913	3.3913	3.8683
C3	2.7025	1.3900		2.4265	1.3919	2.7895	2.4173	1.0987	3.4158	2.1553	3.8892	3.4128
C4	2.7025	1.3900	2.4265		2.7895	1.3919	2.4173	3.4158	1.0987	3.8892	2.1553	3.4128
C5	3.9927	2.3951	1.3919	2.7895		2.4084	1.3923	2.1758	3.8881	1.0996	3.4076	2.1640
C6	3.9927	2.3951	2.7895	1.3919	2.4084		1.3923	3.8881	2.1758	3.4076	1.0996	2.1640
C7	4.5056	2.7692	2.4173	2.4173	1.3923	1.3923		3.4204	3.4204	2.1651	2.1651	1.0991
H8	2.8406	2.1585	1.0987	3.4158	2.1758	3.8881	3.4204		4.3111	2.5013	4.9877	4.3295
H9	2.8406	2.1585	3.4158	1.0987	3.8881	2.1758	3.4204	4.3111		4.9877	2.5013	4.3295
H10	4.8577	3.3913	2.1553	3.8892	1.0996	3.4076	2.1651	2.5013	4.9877		4.3192	2.4970
H11	4.8577	3.3913	3.8892	2.1553	3.4076	1.0996	2.1651	4.9877	2.5013	4.3192		2.4970
H12	5.6048	3.8683	3.4128	3.4128	2.1640	2.1640	1.0991	4.3295	4.3295	2.4970	2.4970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.214	Cl1	C2	C4	119.214
C2	C3	C5	118.842	C2	C3	H8	119.844
C2	C4	C6	118.842	C2	C4	H9	119.844
C3	C2	C4	121.572	C3	C5	C7	120.500
C3	C5	H10	119.308	C4	C6	C7	120.500
C4	C6	H11	119.308	C5	C3	H8	121.313
C5	C7	C6	119.743	C5	C7	H12	120.129
C6	C4	H9	121.313	C6	C7	H12	120.129
C7	C5	H10	120.192	C7	C6	H11	120.192

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: SVWN/aug-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	-0.113
2	C	0.107
3	C	0.602
4	C	0.602
5	C	0.737
6	C	0.737
7	C	0.431
8	H	-0.623
9	H	-0.623
10	H	-0.624
11	H	-0.624
12	H	-0.610

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: SVWN/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)