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	hartrees
Energy at 0K	-691.653707
Energy at 298.15K	-691.658837
Nuclear repulsion energy	308.821910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3138	1.47
2	A₁	3143	3120	25.64
3	A₁	3118	3095	0.00
4	A₁	1569	1557	24.80
5	A₁	1486	1475	41.43
6	A₁	1196	1187	0.03
7	A₁	1063	1055	29.13
8	A₁	1019	1011	36.25
9	A₁	1000	993	3.52
10	A₁	681	676	32.16
11	A₁	382	379	9.57
12	A₂	953	946	0.00
13	A₂	829	822	0.00
14	A₂	413	410	0.00
15	B₁	983	976	0.36
16	B₁	904	897	3.34
17	B₁	745	739	59.58
18	B₁	689	684	15.59
19	B₁	468	465	6.40
20	B₁	180	179	0.01
21	B₂	3159	3135	11.45
22	B₂	3128	3105	16.34
23	B₂	1584	1572	3.48
24	B₂	1458	1447	4.61
25	B₂	1333	1323	0.57
26	B₂	1326	1316	0.40
27	B₂	1191	1182	0.19
28	B₂	1081	1073	3.42
29	B₂	624	619	0.27
30	B₂	275	272	0.38

Atom	y (Å)	z (Å)
Cl1	0.000	2.334
C2	0.000	0.479
C3	1.230	-0.197
C4	-1.230	-0.197
C5	1.221	-1.609
C6	-1.221	-1.609
C7	0.000	-2.315
H8	2.167	0.360
H9	-2.167	0.360
H10	2.170	-2.149
H11	-2.170	-2.149
H12	0.000	-3.408

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8549	2.8140	2.8140	4.1272	4.1272	4.6492	2.9314	2.9314	4.9806	4.9806	5.7414
C2	1.8549		1.4036	1.4036	2.4184	2.4184	2.7944	2.1707	2.1707	3.4084	3.4084	3.8865
C3	2.8140	1.4036		2.4602	1.4117	2.8284	2.4496	1.0904	3.4429	2.1667	3.9210	3.4381
C4	2.8140	1.4036	2.4602		2.8284	1.4117	2.4496	3.4429	1.0904	3.9210	2.1667	3.4381
C5	4.1272	2.4184	1.4117	2.8284		2.4417	1.4106	2.1845	3.9188	1.0925	3.4340	2.1740
C6	4.1272	2.4184	2.8284	1.4117	2.4417		1.4106	3.9188	2.1845	3.4340	1.0925	2.1740
C7	4.6492	2.7944	2.4496	2.4496	1.4106	1.4106		3.4433	3.4433	2.1768	2.1768	1.0922
H8	2.9314	2.1707	1.0904	3.4429	2.1845	3.9188	3.4433		4.3349	2.5092	5.0113	4.3466
H9	2.9314	2.1707	3.4429	1.0904	3.9188	2.1845	3.4433	4.3349		5.0113	2.5092	4.3466
H10	4.9806	3.4084	2.1667	3.9210	1.0925	3.4340	2.1768	2.5092	5.0113		4.3408	2.5089
H11	4.9806	3.4084	3.9210	2.1667	3.4340	1.0925	2.1768	5.0113	2.5092	4.3408		2.5089
H12	5.7414	3.8865	3.4381	3.4381	2.1740	2.1740	1.0922	4.3466	4.3466	2.5089	2.5089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.791	Cl1	C2	C4	118.791
C2	C3	C5	118.415	C2	C3	H8	120.482
C2	C4	C6	118.415	C2	C4	H9	120.482
C3	C2	C4	122.419	C3	C5	C7	120.441
C3	C5	H10	119.267	C4	C6	C7	120.441
C4	C6	H11	119.267	C5	C3	H8	121.103
C5	C7	C6	119.870	C5	C7	H12	120.065
C6	C4	H9	121.103	C6	C7	H12	120.065
C7	C5	H10	120.292	C7	C6	H11	120.292

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: BLYP/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	0.036
2	C	-0.195
3	C	-0.073
4	C	-0.073
5	C	-0.095
6	C	-0.095
7	C	-0.087
8	H	0.129
9	H	0.129
10	H	0.110
11	H	0.110
12	H	0.106

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)