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	hartrees
Energy at 0K	-244.752096
Energy at 298.15K	-244.757771
Nuclear repulsion energy	243.614065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3436	3092	6.64
2	A₁	3419	3076	24.94
3	A₁	3392	3053	0.12
4	A₁	1774	1596	24.50
5	A₁	1638	1474	51.56
6	A₁	1313	1181	0.00
7	A₁	1181	1063	28.24
8	A₁	1118	1006	36.68
9	A₁	1091	982	0.10
10	A₁	744	670	31.96
11	A₁	429	386	7.38
12	A₂	1129	1016	0.00
13	A₂	971	874	0.00
14	A₂	463	417	0.00
15	B₁	1154	1038	0.12
16	B₁	1060	954	4.35
17	B₁	860	774	113.42
18	B₁	779	701	36.46
19	B₁	527	474	14.99
20	B₁	206	185	0.12
21	B₂	3431	3087	18.26
22	B₂	3405	3064	13.87
23	B₂	1777	1599	3.75
24	B₂	1601	1441	8.71
25	B₂	1471	1324	0.13
26	B₂	1360	1224	1.49
27	B₂	1272	1145	0.57
28	B₂	1182	1064	4.91
29	B₂	683	615	0.33
30	B₂	306	275	0.61

Atom	y (Å)	z (Å)
Cl1	0.000	2.765
C2	0.000	0.961
C3	1.215	0.289
C4	-1.215	0.289
C5	1.208	-1.106
C6	-1.208	-1.106
C7	0.000	-1.805
H8	2.137	0.833
H9	-2.137	0.833
H10	2.139	-1.638
H11	-2.139	-1.638
H12	0.000	-2.877

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8043	2.7576	2.7576	4.0557	4.0557	4.5702	2.8803	2.8803	4.8951	4.8951	5.6419
C2	1.8043		1.3879	1.3879	2.3944	2.3944	2.7659	2.1404	2.1404	3.3658	3.3658	3.8376
C3	2.7576	1.3879		2.4296	1.3960	2.7964	2.4214	1.0704	3.3953	2.1375	3.8681	3.3914
C4	2.7576	1.3879	2.4296		2.7964	1.3960	2.4214	3.3953	1.0704	3.8681	2.1375	3.3914
C5	4.0557	2.3944	1.3960	2.7964		2.4165	1.3957	2.1506	3.8667	1.0717	3.3890	2.1434
C6	4.0557	2.3944	2.7964	1.3960	2.4165		1.3957	3.8667	2.1506	3.3890	1.0717	2.1434
C7	4.5702	2.7659	2.4214	2.4214	1.3957	1.3957		3.3952	3.3952	2.1454	2.1454	1.0717
H8	2.8803	2.1404	1.0704	3.3953	2.1506	3.8667	3.3952		4.2732	2.4715	4.9384	4.2815
H9	2.8803	2.1404	3.3953	1.0704	3.8667	2.1506	3.3952	4.2732		4.9384	2.4715	4.2815
H10	4.8951	3.3658	2.1375	3.8681	1.0717	3.3890	2.1454	2.4715	4.9384		4.2777	2.4717
H11	4.8951	3.3658	3.8681	2.1375	3.3890	1.0717	2.1454	4.9384	2.4715	4.2777		2.4717
H12	5.6419	3.8376	3.3914	3.3914	2.1434	2.1434	1.0717	4.2815	4.2815	2.4717	2.4717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.924	Cl1	C2	C4	118.924
C2	C3	C5	118.654	C2	C3	H8	120.530
C2	C4	C6	118.654	C2	C4	H9	120.530
C3	C2	C4	122.152	C3	C5	C7	120.309
C3	C5	H10	119.463	C4	C6	C7	120.309
C4	C6	H11	119.463	C5	C3	H8	120.816
C5	C7	C6	119.922	C5	C7	H12	120.039
C6	C4	H9	120.816	C6	C7	H12	120.039
C7	C5	H10	120.229	C7	C6	H11	120.229

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/LANL2DZ

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	-0.092
2	C	-0.107
3	C	-0.179
4	C	-0.179
5	C	-0.192
6	C	-0.192
7	C	-0.211
8	H	0.244
9	H	0.244
10	H	0.221
11	H	0.221
12	H	0.221

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)