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	hartrees
Energy at 0K	-50.532725
Energy at 298.15K	-50.538357
Nuclear repulsion energy	131.705248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3388	3060	1.02
2	A₁	3372	3046	31.20
3	A₁	3347	3024	0.00
4	A₁	1755	1585	29.02
5	A₁	1625	1468	48.83
6	A₁	1275	1152	0.06
7	A₁	1186	1071	51.46
8	A₁	1102	995	19.89
9	A₁	1071	967	1.10
10	A₁	756	683	25.75
11	A₁	444	401	3.74
12	A₂	1101	995	0.00
13	A₂	944	853	0.00
14	A₂	451	407	0.00
15	B₁	1120	1011	0.09
16	B₁	1029	929	4.02
17	B₁	832	751	96.18
18	B₁	746	674	15.51
19	B₁	519	469	10.02
20	B₁	207	187	0.23
21	B₂	3386	3059	18.50
22	B₂	3359	3034	16.53
23	B₂	1750	1581	3.02
24	B₂	1581	1428	7.87
25	B₂	1439	1300	0.41
26	B₂	1303	1178	0.50
27	B₂	1176	1062	2.37
28	B₂	1148	1037	0.93
29	B₂	662	598	0.26
30	B₂	314	284	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.591
C2	0.000	0.838
C3	1.213	0.159
C4	-1.213	0.159
C5	1.205	-1.235
C6	-1.205	-1.235
C7	0.000	-1.935
H8	2.138	0.706
H9	-2.138	0.706
H10	2.141	-1.769
H11	-2.141	-1.769
H12	0.000	-3.012

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7537	2.7184	2.7184	4.0120	4.0120	4.5262	2.8510	2.8510	4.8574	4.8574	5.6030
C2	1.7537		1.3901	1.3901	2.3979	2.3979	2.7725	2.1425	2.1425	3.3730	3.3730	3.8493
C3	2.7184	1.3901		2.4258	1.3940	2.7912	2.4195	1.0752	3.3957	2.1391	3.8682	3.3944
C4	2.7184	1.3901	2.4258		2.7912	1.3940	2.4195	3.3957	1.0752	3.8682	2.1391	3.3944
C5	4.0120	2.3979	1.3940	2.7912		2.4106	1.3936	2.1538	3.8663	1.0770	3.3884	2.1466
C6	4.0120	2.3979	2.7912	1.3940	2.4106		1.3936	3.8663	2.1538	3.3884	1.0770	2.1466
C7	4.5262	2.7725	2.4195	2.4195	1.3936	1.3936		3.3979	3.3979	2.1473	2.1473	1.0768
H8	2.8510	2.1425	1.0752	3.3957	2.1538	3.8663	3.3979		4.2768	2.4746	4.9433	4.2886
H9	2.8510	2.1425	3.3957	1.0752	3.8663	2.1538	3.3979	4.2768		4.9433	2.4746	4.2886
H10	4.8574	3.3730	2.1391	3.8682	1.0770	3.3884	2.1473	2.4746	4.9433		4.2817	2.4755
H11	4.8574	3.3730	3.8682	2.1391	3.3884	1.0770	2.1473	4.9433	2.4746	4.2817		2.4755
H12	5.6030	3.8493	3.3944	3.3944	2.1466	2.1466	1.0768	4.2886	4.2886	2.4755	2.4755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.242	Cl1	C2	C4	119.242
C2	C3	C5	118.927	C2	C3	H8	120.165
C2	C4	C6	118.927	C2	C4	H9	120.165
C3	C2	C4	121.517	C3	C5	C7	120.444
C3	C5	H10	119.376	C4	C6	C7	120.444
C4	C6	H11	119.376	C5	C3	H8	120.908
C5	C7	C6	119.739	C5	C7	H12	120.130
C6	C4	H9	120.908	C6	C7	H12	120.130
C7	C5	H10	120.179	C7	C6	H11	120.179

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/CEP-121G*

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	-0.150
2	C	0.167
3	C	-0.315
4	C	-0.315
5	C	-0.201
6	C	-0.201
7	C	-0.259
8	H	0.274
9	H	0.274
10	H	0.243
11	H	0.243
12	H	0.243

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)