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	hartrees
Energy at 0K	-306.737737
Energy at 298.15K	-306.743035
HF Energy	-306.737737
Nuclear repulsion energy	259.858857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3106	1.20
2	A₁	3139	3095	20.98
3	A₁	3115	3071	1.89
4	A₁	1558	1536	27.50
5	A₁	1471	1450	43.56
6	A₁	1395	1375	0.19
7	A₁	1147	1131	0.01
8	A₁	992	978	0.18
9	A₁	971	958	3.35
10	A₁	788	777	0.55
11	A₁	521	514	2.43
12	A₂	960	947	0.00
13	A₂	776	765	0.00
14	A₂	363	358	0.00
15	B₁	976	962	0.18
16	B₁	903	891	8.53
17	B₁	784	773	31.77
18	B₁	636	627	39.58
19	B₁	466	460	0.81
20	B₁	175	172	2.24
21	B₂	3147	3103	14.96
22	B₂	3121	3077	12.12
23	B₂	1512	1490	3.66
24	B₂	1417	1397	4.39
25	B₂	1325	1307	6.56
26	B₂	1246	1229	3.97
27	B₂	1147	1131	0.62
28	B₂	1069	1054	8.83
29	B₂	583	575	0.37
30	B₂	437	431	4.04

Atom	y (Å)	z (Å)
C1	0.000	1.052
C2	1.240	0.288
C3	-1.240	0.288
C4	1.225	-1.088
C5	-1.225	-1.088
C6	0.000	-1.786
O7	0.000	2.307
H8	2.167	0.854
H9	-2.167	0.854
H10	2.157	-1.647
H11	-2.157	-1.647
H12	0.000	-2.872

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4561	1.4561	2.4655	2.4655	2.8374	1.2551	2.1756	2.1756	3.4545	3.4545	3.9233
C2	1.4561		2.4801	1.3765	2.8231	2.4165	2.3689	1.0856	3.4533	2.1414	3.9093	3.3946
C3	1.4561	2.4801		2.8231	1.3765	2.4165	2.3689	3.4533	1.0856	3.9093	2.1414	3.3946
C4	2.4655	1.3765	2.8231		2.4496	1.4096	3.6091	2.1584	3.9081	1.0866	3.4274	2.1637
C5	2.4655	2.8231	1.3765	2.4496		1.4096	3.6091	3.9081	2.1584	3.4274	1.0866	2.1637
C6	2.8374	2.4165	2.4165	1.4096	1.4096		4.0925	3.4151	3.4151	2.1611	2.1611	1.0859
O7	1.2551	2.3689	2.3689	3.6091	3.6091	4.0925		2.6086	2.6086	4.5037	4.5037	5.1785
H8	2.1756	1.0856	3.4533	2.1584	3.9081	3.4151	2.6086		4.3332	2.5010	4.9946	4.3099
H9	2.1756	3.4533	1.0856	3.9081	2.1584	3.4151	2.6086	4.3332		4.9946	2.5010	4.3099
H10	3.4545	2.1414	3.9093	1.0866	3.4274	2.1611	4.5037	2.5010	4.9946		4.3133	2.4801
H11	3.4545	3.9093	2.1414	3.4274	1.0866	2.1611	4.5037	4.9946	2.5010	4.3133		2.4801
H12	3.9233	3.3946	3.3946	2.1637	2.1637	1.0859	5.1785	4.3099	4.3099	2.4801	2.4801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.986	C1	C2	H8	117.103
C1	C3	C5	120.986	C1	C3	H9	117.103
C2	C1	C3	116.662	C2	C1	O7	121.669
C2	C4	C6	120.393	C2	C4	H10	120.225
C3	C1	O7	121.669	C3	C5	C6	120.393
C3	C5	H11	120.225	C4	C2	H8	121.912
C4	C6	C5	120.580	C4	C6	H12	119.710
C5	C3	H9	121.912	C5	C6	H12	119.710
C6	C4	H10	119.382	C6	C5	H11	119.382

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

using model chemistry: B97D3/cc-pVTZ

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	0.193
2	C	-0.107
3	C	-0.107
4	C	-0.093
5	C	-0.093
6	C	-0.068
7	O	-0.286
8	H	0.114
9	H	0.114
10	H	0.109
11	H	0.109
12	H	0.113

<r²>	179.057
(<r²>)^1/2	13.381

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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