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	hartrees
Energy at 0K	-691.777715
Energy at 298.15K	-691.782991
Nuclear repulsion energy	316.378935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3091	1.54
2	A₁	3244	3080	15.89
3	A₁	3222	3059	0.12
4	A₁	1671	1586	23.53
5	A₁	1534	1456	44.36
6	A₁	1211	1149	0.06
7	A₁	1129	1071	43.45
8	A₁	1063	1009	9.45
9	A₁	1012	961	11.57
10	A₁	714	678	25.30
11	A₁	420	399	3.47
12	A₂	977	927	0.00
13	A₂	850	807	0.00
14	A₂	416	395	0.00
15	B₁	1005	954	0.15
16	B₁	921	875	2.76
17	B₁	759	721	57.48
18	B₁	702	666	13.73
19	B₁	481	456	6.24
20	B₁	191	182	0.06
21	B₂	3253	3088	7.84
22	B₂	3231	3067	9.53
23	B₂	1673	1589	2.64
24	B₂	1501	1425	5.60
25	B₂	1378	1308	0.25
26	B₂	1341	1273	0.08
27	B₂	1194	1133	0.05
28	B₂	1114	1058	4.16
29	B₂	619	587	0.24
30	B₂	295	280	0.18

Atom	y (Å)	z (Å)
Cl1	0.000	2.246
C2	0.000	0.506
C3	1.210	-0.175
C4	-1.210	-0.175
C5	1.202	-1.564
C6	-1.202	-1.564
C7	0.000	-2.262
H8	2.141	0.378
H9	-2.141	0.378
H10	2.144	-2.100
H11	-2.144	-2.100
H12	0.000	-3.345

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7405	2.7066	2.7066	3.9954	3.9954	4.5079	2.8413	2.8413	4.8468	4.8468	5.5917
C2	1.7405		1.3883	1.3883	2.3934	2.3934	2.7673	2.1449	2.1449	3.3748	3.3748	3.8512
C3	2.7066	1.3883		2.4202	1.3894	2.7833	2.4123	1.0829	3.3966	2.1403	3.8676	3.3938
C4	2.7066	1.3883	2.4202		2.7833	1.3894	2.4123	3.3966	1.0829	3.8676	2.1403	3.3938
C5	3.9954	2.3934	1.3894	2.7833		2.4033	1.3894	2.1577	3.8662	1.0843	3.3883	2.1488
C6	3.9954	2.3934	2.7833	1.3894	2.4033		1.3894	3.8662	2.1577	3.3883	1.0843	2.1488
C7	4.5079	2.7673	2.4123	2.4123	1.3894	1.3894		3.3991	3.3991	2.1500	2.1500	1.0839
H8	2.8413	2.1449	1.0829	3.3966	2.1577	3.8662	3.3991		4.2822	2.4790	4.9504	4.2955
H9	2.8413	2.1449	3.3966	1.0829	3.8662	2.1577	3.3991	4.2822		4.9504	2.4790	4.2955
H10	4.8468	3.3748	2.1403	3.8676	1.0843	3.3883	2.1500	2.4790	4.9504		4.2878	2.4791
H11	4.8468	3.3748	3.8676	2.1403	3.3883	1.0843	2.1500	4.9504	2.4790	4.2878		2.4791
H12	5.5917	3.8512	3.3938	3.3938	2.1488	2.1488	1.0839	4.2955	4.2955	2.4791	2.4791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.351	Cl1	C2	C4	119.351
C2	C3	C5	119.003	C2	C3	H8	119.931
C2	C4	C6	119.003	C2	C4	H9	119.931
C3	C2	C4	121.297	C3	C5	C7	120.480
C3	C5	H10	119.306	C4	C6	C7	120.480
C4	C6	H11	119.306	C5	C3	H8	121.066
C5	C7	C6	119.736	C5	C7	H12	120.132
C6	C4	H9	121.066	C6	C7	H12	120.132
C7	C5	H10	120.213	C7	C6	H11	120.213

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B1B95/6-31G*

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	-0.002
2	C	-0.113
3	C	-0.143
4	C	-0.143
5	C	-0.157
6	C	-0.157
7	C	-0.153
8	H	0.182
9	H	0.182
10	H	0.168
11	H	0.168
12	H	0.165

<r²>	249.672
(<r²>)^1/2	15.801

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)