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	hartrees
Energy at 0K	-306.786517
Energy at 298.15K	-306.791987
HF Energy	-306.786517
Nuclear repulsion energy	257.460166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3117	8.18
2	A₁	3223	3098	16.52
3	A₁	3200	3076	0.00
4	A₁	1588	1526	32.82
5	A₁	1463	1407	11.31
6	A₁	1312	1261	0.25
7	A₁	1174	1129	2.50
8	A₁	1015	975	0.86
9	A₁	986	948	0.07
10	A₁	816	784	4.48
11	A₁	530	509	1.35
12	A₂	1014	975	0.00
13	A₂	840	807	0.00
14	A₂	389	374	0.00
15	B₁	1032	992	0.04
16	B₁	957	920	9.13
17	B₁	815	783	68.77
18	B₁	678	651	57.38
19	B₁	494	475	2.36
20	B₁	202	195	2.55
21	B₂	3234	3109	19.17
22	B₂	3208	3084	8.83
23	B₂	1554	1494	4.44
24	B₂	1453	1397	8.74
25	B₂	1367	1314	8.74
26	B₂	1315	1264	3.89
27	B₂	1193	1147	0.92
28	B₂	1094	1052	10.81
29	B₂	608	585	0.21
30	B₂	432	416	5.23

Atom	y (Å)	z (Å)
C1	0.000	1.040
C2	1.245	0.293
C3	-1.245	0.293
C4	1.233	-1.101
C5	-1.233	-1.101
C6	0.000	-1.805
O7	0.000	2.345
H8	2.171	0.862
H9	-2.171	0.862
H10	2.168	-1.656
H11	-2.168	-1.656
H12	0.000	-2.892

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4517	1.4517	2.4704	2.4704	2.8449	1.3052	2.1781	2.1781	3.4592	3.4592	3.9323
C2	1.4517		2.4897	1.3938	2.8432	2.4396	2.4001	1.0869	3.4628	2.1563	3.9301	3.4201
C3	1.4517	2.4897		2.8432	1.3938	2.4396	2.4001	3.4628	1.0869	3.9301	2.1563	3.4201
C4	2.4704	1.3938	2.8432		2.4666	1.4203	3.6599	2.1753	3.9295	1.0871	3.4463	2.1752
C5	2.4704	2.8432	1.3938	2.4666		1.4203	3.6599	3.9295	2.1753	3.4463	1.0871	2.1752
C6	2.8449	2.4396	2.4396	1.4203	1.4203		4.1501	3.4390	3.4390	2.1732	2.1732	1.0874
O7	1.3052	2.4001	2.4001	3.6599	3.6599	4.1501		2.6290	2.6290	4.5504	4.5504	5.2375
H8	2.1781	1.0869	3.4628	2.1753	3.9295	3.4390	2.6290		4.3417	2.5179	5.0165	4.3370
H9	2.1781	3.4628	1.0869	3.9295	2.1753	3.4390	2.6290	4.3417		5.0165	2.5179	4.3370
H10	3.4592	2.1563	3.9301	1.0871	3.4463	2.1732	4.5504	2.5179	5.0165		4.3361	2.4960
H11	3.4592	3.9301	2.1563	3.4463	1.0871	2.1732	4.5504	5.0165	2.5179	4.3361		2.4960
H12	3.9323	3.4201	3.4201	2.1752	2.1752	1.0874	5.2375	4.3370	4.3370	2.4960	2.4960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.485	C1	C2	H8	117.463
C1	C3	C5	120.485	C1	C3	H9	117.463
C2	C1	C3	118.080	C2	C1	O7	120.960
C2	C4	C6	120.205	C2	C4	H10	120.224
C3	C1	O7	120.960	C3	C5	C6	120.205
C3	C5	H11	120.224	C4	C2	H8	122.052
C4	C6	C5	120.541	C4	C6	H12	119.730
C5	C3	H9	122.052	C5	C6	H12	119.730
C6	C4	H10	119.571	C6	C5	H11	119.571

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

using model chemistry: B3LYP/SDD

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	0.177
2	C	-0.292
3	C	-0.292
4	C	-0.168
5	C	-0.168
6	C	-0.202
7	O	-0.250
8	H	0.253
9	H	0.253
10	H	0.230
11	H	0.230
12	H	0.230

<r²>	181.995
(<r²>)^1/2	13.491

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

using model chemistry: B3LYP/SDD

States and conformations

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