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	hartrees
Energy at 0K	-689.501938
Energy at 298.15K	-689.507715
Nuclear repulsion energy	314.481188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3410	3079	2.75
2	A₁	3391	3062	20.23
3	A₁	3365	3038	0.14
4	A₁	1787	1613	24.23
5	A₁	1665	1503	48.63
6	A₁	1322	1194	0.05
7	A₁	1196	1080	37.27
8	A₁	1139	1029	32.54
9	A₁	1111	1003	0.09
10	A₁	760	687	34.44
11	A₁	434	392	7.28
12	A₂	1158	1046	0.00
13	A₂	989	893	0.00
14	A₂	471	426	0.00
15	B₁	1189	1074	0.62
16	B₁	1097	990	6.12
17	B₁	879	794	71.46
18	B₁	793	716	43.08
19	B₁	546	493	11.53
20	B₁	211	191	0.04
21	B₂	3407	3076	8.67
22	B₂	3377	3049	12.95
23	B₂	1792	1618	3.17
24	B₂	1624	1467	10.71
25	B₂	1492	1347	0.66
26	B₂	1371	1238	1.29
27	B₂	1282	1157	0.38
28	B₂	1195	1079	2.64
29	B₂	697	629	0.26
30	B₂	309	279	0.42

Atom	y (Å)	z (Å)
Cl1	0.000	2.289
C2	0.000	0.477
C3	1.207	-0.192
C4	-1.207	-0.192
C5	1.201	-1.580
C6	-1.201	-1.580
C7	0.000	-2.275
H8	2.128	0.355
H9	-2.128	0.355
H10	2.133	-2.112
H11	-2.133	-2.112
H12	0.000	-3.347

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8120	2.7591	2.7591	4.0515	4.0515	4.5636	2.8755	2.8755	4.8906	4.8906	5.6361
C2	1.8120		1.3801	1.3801	2.3823	2.3823	2.7517	2.1311	2.1311	3.3544	3.3544	3.8241
C3	2.7591	1.3801		2.4141	1.3882	2.7799	2.4072	1.0706	3.3792	2.1315	3.8524	3.3781
C4	2.7591	1.3801	2.4141		2.7799	1.3882	2.4072	3.3792	1.0706	3.8524	2.1315	3.3781
C5	4.0515	2.3823	1.3882	2.7799		2.4027	1.3876	2.1452	3.8505	1.0725	3.3762	2.1366
C6	4.0515	2.3823	2.7799	1.3882	2.4027		1.3876	3.8505	2.1452	3.3762	1.0725	2.1366
C7	4.5636	2.7517	2.4072	2.4072	1.3876	1.3876		3.3823	3.3823	2.1389	2.1389	1.0724
H8	2.8755	2.1311	1.0706	3.3792	2.1452	3.8505	3.3823		4.2552	2.4668	4.9229	4.2696
H9	2.8755	2.1311	3.3792	1.0706	3.8505	2.1452	3.3823	4.2552		4.9229	2.4668	4.2696
H10	4.8906	3.3544	2.1315	3.8524	1.0725	3.3762	2.1389	2.4668	4.9229		4.2654	2.4645
H11	4.8906	3.3544	3.8524	2.1315	3.3762	1.0725	2.1389	4.9229	2.4668	4.2654		2.4645
H12	5.6361	3.8241	3.3781	3.3781	2.1366	2.1366	1.0724	4.2696	4.2696	2.4645	2.4645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.998	Cl1	C2	C4	118.998
C2	C3	C5	118.762	C2	C3	H8	120.296
C2	C4	C6	118.762	C2	C4	H9	120.296
C3	C2	C4	122.005	C3	C5	C7	120.264
C3	C5	H10	119.492	C4	C6	C7	120.264
C4	C6	H11	119.492	C5	C3	H8	120.942
C5	C7	C6	119.943	C5	C7	H12	120.029
C6	C4	H9	120.942	C6	C7	H12	120.029
C7	C5	H10	120.244	C7	C6	H11	120.244

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/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	0.085
2	C	-0.311
3	C	-0.149
4	C	-0.149
5	C	-0.196
6	C	-0.196
7	C	-0.193
8	H	0.236
9	H	0.236
10	H	0.213
11	H	0.213
12	H	0.211

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)