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	hartrees
Energy at 0K	-305.137332
Energy at 298.15K	-305.142930
HF Energy	-305.137332
Nuclear repulsion energy	259.464060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3111	0.60
2	A₁	3218	3096	12.07
3	A₁	3196	3074	0.19
4	A₁	1586	1526	28.25
5	A₁	1486	1429	5.04
6	A₁	1338	1287	1.32
7	A₁	1193	1148	3.15
8	A₁	1021	982	0.28
9	A₁	1013	975	0.07
10	A₁	815	784	3.31
11	A₁	548	527	1.27
12	A₂	1034	995	0.00
13	A₂	854	822	0.00
14	A₂	403	388	0.00
15	B₁	1059	1018	1.01
16	B₁	977	940	13.84
17	B₁	839	807	34.57
18	B₁	696	669	60.46
19	B₁	515	495	2.23
20	B₁	217	208	1.37
21	B₂	3230	3107	7.40
22	B₂	3203	3081	7.40
23	B₂	1559	1500	7.49
24	B₂	1468	1412	2.35
25	B₂	1357	1305	3.81
26	B₂	1282	1233	7.40
27	B₂	1214	1167	0.64
28	B₂	1102	1060	11.15
29	B₂	626	603	0.16
30	B₂	432	416	4.50

Atom	y (Å)	z (Å)
C1	0.000	1.044
C2	1.228	0.286
C3	-1.228	0.286
C4	1.222	-1.094
C5	-1.222	-1.094
C6	0.000	-1.794
O7	0.000	2.333
H8	2.153	0.848
H9	-2.153	0.848
H10	2.154	-1.646
H11	-2.154	-1.646
H12	0.000	-2.877

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4436	1.4436	2.4621	2.4621	2.8378	1.2890	2.1620	2.1620	3.4464	3.4464	3.9214
C2	1.4436		2.4567	1.3794	2.8115	2.4151	2.3876	1.0825	3.4280	2.1423	3.8952	3.3932
C3	1.4436	2.4567		2.8115	1.3794	2.4151	2.3876	3.4280	1.0825	3.8952	2.1423	3.3932
C4	2.4621	1.3794	2.8115		2.4431	1.4079	3.6379	2.1539	3.8935	1.0839	3.4203	2.1619
C5	2.4621	2.8115	1.3794	2.4431		1.4079	3.6379	3.8935	2.1539	3.4203	1.0839	2.1619
C6	2.8378	2.4151	2.4151	1.4079	1.4079		4.1268	3.4083	3.4083	2.1589	2.1589	1.0836
O7	1.2890	2.3876	2.3876	3.6379	3.6379	4.1268		2.6154	2.6154	4.5249	4.5249	5.2103
H8	2.1620	1.0825	3.4280	2.1539	3.8935	3.4083	2.6154		4.3063	2.4947	4.9773	4.3031
H9	2.1620	3.4280	1.0825	3.8935	2.1539	3.4083	2.6154	4.3063		4.9773	2.4947	4.3031
H10	3.4464	2.1423	3.8952	1.0839	3.4203	2.1589	4.5249	2.4947	4.9773		4.3077	2.4808
H11	3.4464	3.8952	2.1423	3.4203	1.0839	2.1589	4.5249	4.9773	2.4947	4.3077		2.4808
H12	3.9214	3.3932	3.3932	2.1619	2.1619	1.0836	5.2103	4.3031	4.3031	2.4808	2.4808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.407	C1	C2	H8	116.994
C1	C3	C5	121.407	C1	C3	H9	116.994
C2	C1	C3	116.620	C2	C1	O7	121.690
C2	C4	C6	120.101	C2	C4	H10	120.380
C3	C1	O7	121.690	C3	C5	C6	120.101
C3	C5	H11	120.380	C4	C2	H8	121.600
C4	C6	C5	120.364	C4	C6	H12	119.818
C5	C3	H9	121.600	C5	C6	H12	119.818
C6	C4	H10	119.519	C6	C5	H11	119.519

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

using model chemistry: B3LYP/3-21G*

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	0.313
2	C	-0.170
3	C	-0.170
4	C	-0.200
5	C	-0.200
6	C	-0.166
7	O	-0.448
8	H	0.215
9	H	0.215
10	H	0.203
11	H	0.203
12	H	0.205

<r²>	179.419
(<r²>)^1/2	13.395

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

using model chemistry: B3LYP/3-21G*

States and conformations

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