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	hartrees
Energy at 0K	-52.826396
Energy at 298.15K	-52.831691
HF Energy	-52.826396
Nuclear repulsion energy	129.334983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3094	4.21
2	A₁	3186	3077	19.10
3	A₁	3155	3047	0.03
4	A₁	1586	1532	34.97
5	A₁	1473	1422	26.48
6	A₁	1396	1348	0.00
7	A₁	1147	1107	0.25
8	A₁	1003	969	0.67
9	A₁	949	916	0.78
10	A₁	796	769	2.52
11	A₁	507	489	1.76
12	A₂	992	958	0.00
13	A₂	818	789	0.00
14	A₂	368	356	0.00
15	B₁	998	964	0.78
16	B₁	931	899	8.60
17	B₁	794	767	79.68
18	B₁	653	631	45.12
19	B₁	477	460	1.17
20	B₁	190	184	2.12
21	B₂	3200	3090	16.65
22	B₂	3169	3061	9.41
23	B₂	1543	1491	3.71
24	B₂	1436	1386	5.46
25	B₂	1354	1308	8.23
26	B₂	1271	1227	4.60
27	B₂	1145	1105	1.31
28	B₂	1077	1041	8.21
29	B₂	573	553	0.52
30	B₂	430	415	4.58

Atom	y (Å)	z (Å)
C1	0.000	1.062
C2	1.260	0.298
C3	-1.260	0.298
C4	1.245	-1.104
C5	-1.245	-1.104
C6	0.000	-1.812
O7	0.000	2.333
H8	2.193	0.868
H9	-2.193	0.868
H10	2.185	-1.665
H11	-2.185	-1.665
H12	0.000	-2.907

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4735	1.4735	2.4984	2.4984	2.8744	1.2708	2.2018	2.2018	3.4945	3.4945	3.9690
C2	1.4735		2.5193	1.4017	2.8702	2.4573	2.3936	1.0938	3.4996	2.1700	3.9643	3.4432
C3	1.4735	2.5193		2.8702	1.4017	2.4573	2.3936	3.4996	1.0938	3.9643	2.1700	3.4432
C4	2.4984	1.4017	2.8702		2.4900	1.4323	3.6555	2.1878	3.9634	1.0944	3.4752	2.1910
C5	2.4984	2.8702	1.4017	2.4900		1.4323	3.6555	3.9634	2.1878	3.4752	1.0944	2.1910
C6	2.8744	2.4573	2.4573	1.4323	1.4323		4.1452	3.4629	3.4629	2.1894	2.1894	1.0946
O7	1.2708	2.3936	2.3936	3.6555	3.6555	4.1452		2.6376	2.6376	4.5562	4.5562	5.2399
H8	2.2018	1.0938	3.4996	2.1878	3.9634	3.4629	2.6376		4.3863	2.5331	5.0577	4.3655
H9	2.2018	3.4996	1.0938	3.9634	2.1878	3.4629	2.6376	4.3863		5.0577	2.5331	4.3655
H10	3.4945	2.1700	3.9643	1.0944	3.4752	2.1894	4.5562	2.5331	5.0577		4.3690	2.5127
H11	3.4945	3.9643	2.1700	3.4752	1.0944	2.1894	4.5562	5.0577	2.5331	4.3690		2.5127
H12	3.9690	3.4432	3.4432	2.1910	2.1910	1.0946	5.2399	4.3655	4.3655	2.5127	2.5127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.653	C1	C2	H8	117.338
C1	C3	C5	120.653	C1	C3	H9	117.338
C2	C1	C3	117.494	C2	C1	O7	121.253
C2	C4	C6	120.233	C2	C4	H10	120.260
C3	C1	O7	121.253	C3	C5	C6	120.233
C3	C5	H11	120.260	C4	C2	H8	122.008
C4	C6	C5	120.732	C4	C6	H12	119.634
C5	C3	H9	122.008	C5	C6	H12	119.634
C6	C4	H10	119.507	C6	C5	H11	119.507

All results from a given calculation for C₆H₅O (phenoxy radical)

using model chemistry: B3LYP/CEP-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	C	-0.107
2	C	-0.258
3	C	-0.258
4	C	-0.251
5	C	-0.251
6	C	-0.297
7	O	-0.090
8	H	0.312
9	H	0.312
10	H	0.299
11	H	0.299
12	H	0.290

<r²>	145.467
(<r²>)^1/2	12.061

All results from a given calculation for C6H5O (phenoxy radical)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅O (phenoxy radical)