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	hartrees
Energy at 0K	-691.921630
Energy at 298.15K	-691.926901
Nuclear repulsion energy	314.944187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3097	1.54
2	A₁	3192	3085	23.37
3	A₁	3170	3063	0.05
4	A₁	1630	1575	24.52
5	A₁	1517	1466	47.12
6	A₁	1202	1162	0.01
7	A₁	1099	1062	43.20
8	A₁	1045	1010	20.70
9	A₁	1018	984	5.29
10	A₁	709	685	29.02
11	A₁	414	400	5.23
12	A₂	961	929	0.00
13	A₂	835	807	0.00
14	A₂	417	403	0.00
15	B₁	989	956	0.10
16	B₁	907	877	2.17
17	B₁	749	724	61.97
18	B₁	701	677	26.06
19	B₁	478	462	11.14
20	B₁	187	181	0.23
21	B₂	3203	3095	13.49
22	B₂	3179	3072	13.05
23	B₂	1632	1577	2.80
24	B₂	1484	1434	6.70
25	B₂	1350	1305	0.35
26	B₂	1321	1276	0.10
27	B₂	1186	1147	0.05
28	B₂	1100	1063	4.02
29	B₂	630	608	0.31
30	B₂	298	288	0.01

Atom	y (Å)	z (Å)
Cl1	0.000	2.263
C2	0.000	0.502
C3	1.213	-0.179
C4	-1.213	-0.179
C5	1.205	-1.573
C6	-1.205	-1.573
C7	0.000	-2.272
H8	2.145	0.373
H9	-2.145	0.373
H10	2.148	-2.109
H11	-2.148	-2.109
H12	0.000	-3.357

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7620	2.7274	2.7274	4.0209	4.0209	4.5356	2.8596	2.8596	4.8718	4.8718	5.6202
C2	1.7620		1.3910	1.3910	2.3988	2.3988	2.7737	2.1490	2.1490	3.3808	3.3808	3.8583
C3	2.7274	1.3910		2.4258	1.3933	2.7906	2.4189	1.0834	3.4031	2.1444	3.8756	3.4010
C4	2.7274	1.3910	2.4258		2.7906	1.3933	2.4189	3.4031	1.0834	3.8756	2.1444	3.4010
C5	4.0209	2.3988	1.3933	2.7906		2.4100	1.3933	2.1605	3.8739	1.0850	3.3957	2.1529
C6	4.0209	2.3988	2.7906	1.3933	2.4100		1.3933	3.8739	2.1605	3.3957	1.0850	2.1529
C7	4.5356	2.7737	2.4189	2.4189	1.3933	1.3933		3.4053	3.4053	2.1542	2.1542	1.0846
H8	2.8596	2.1490	1.0834	3.4031	2.1605	3.8739	3.4053		4.2903	2.4818	4.9589	4.3023
H9	2.8596	2.1490	3.4031	1.0834	3.8739	2.1605	3.4053	4.2903		4.9589	2.4818	4.3023
H10	4.8718	3.3808	2.1444	3.8756	1.0850	3.3957	2.1542	2.4818	4.9589		4.2961	2.4840
H11	4.8718	3.3808	3.8756	2.1444	3.3957	1.0850	2.1542	4.9589	2.4818	4.2961		2.4840
H12	5.6202	3.8583	3.4010	3.4010	2.1529	2.1529	1.0846	4.3023	4.3023	2.4840	2.4840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.308	Cl1	C2	C4	119.308
C2	C3	C5	118.983	C2	C3	H8	120.063
C2	C4	C6	118.983	C2	C4	H9	120.063
C3	C2	C4	121.383	C3	C5	C7	120.460
C3	C5	H10	119.313	C4	C6	C7	120.460
C4	C6	H11	119.313	C5	C3	H8	120.954
C5	C7	C6	119.731	C5	C7	H12	120.134
C6	C4	H9	120.954	C6	C7	H12	120.134
C7	C5	H10	120.228	C7	C6	H11	120.228

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/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	ESP
1	Cl	-0.080	-0.113
2	C	-0.166	-0.030
3	C	-0.116	-0.013
4	C	-0.116	-0.013
5	C	-0.194	-0.205
6	C	-0.194	-0.205
7	C	-0.186	-0.062
8	H	0.223	0.112
9	H	0.223	0.112
10	H	0.203	0.148
11	H	0.203	0.148
12	H	0.200	0.121

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)