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	hartrees
Energy at 0K	-304.940973
Energy at 298.15K	-304.946413
HF Energy	-304.940973
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3127	0.58
2	A₁	3164	3110	18.15
3	A₁	3139	3086	0.63
4	A₁	1553	1527	23.23
5	A₁	1457	1432	11.21
6	A₁	1344	1321	0.16
7	A₁	1180	1159	0.59
8	A₁	999	982	0.70
9	A₁	993	976	0.41
10	A₁	789	776	1.67
11	A₁	535	526	1.68
12	A₂	994	977	0.00
13	A₂	817	804	0.00
14	A₂	380	374	0.00
15	B₁	1019	1002	1.23
16	B₁	941	925	15.73
17	B₁	815	801	31.94
18	B₁	667	656	65.06
19	B₁	493	484	2.72
20	B₁	201	197	1.11
21	B₂	3176	3122	13.43
22	B₂	3146	3093	10.25
23	B₂	1520	1494	7.21
24	B₂	1430	1406	2.74
25	B₂	1337	1314	5.29
26	B₂	1255	1234	4.30
27	B₂	1187	1167	0.11
28	B₂	1076	1057	11.85
29	B₂	606	596	0.12
30	B₂	424	417	4.02

Atom	y (Å)	z (Å)
C1	0.000	1.055
C2	1.235	0.285
C3	-1.235	0.285
C4	1.227	-1.099
C5	-1.227	-1.099
C6	0.000	-1.802
O7	0.000	2.345
H8	2.165	0.849
H9	-2.165	0.849
H10	2.163	-1.656
H11	-2.163	-1.656
H12	0.000	-2.891

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4554	1.4554	2.4786	2.4786	2.8570	1.2900	2.1743	2.1743	3.4673	3.4673	3.9451
C2	1.4554		2.4706	1.3838	2.8249	2.4256	2.4016	1.0870	3.4463	2.1509	3.9131	3.4073
C3	1.4554	2.4706		2.8249	1.3838	2.4256	2.4016	3.4463	1.0870	3.9131	2.1509	3.4073
C4	2.4786	1.3838	2.8249		2.4549	1.4149	3.6556	2.1615	3.9115	1.0885	3.4356	2.1718
C5	2.4786	2.8249	1.3838	2.4549		1.4149	3.6556	3.9115	2.1615	3.4356	1.0885	2.1718
C6	2.8570	2.4256	2.4256	1.4149	1.4149		4.1470	3.4228	3.4228	2.1677	2.1677	1.0880
O7	1.2900	2.4016	2.4016	3.6556	3.6556	4.1470		2.6309	2.6309	4.5474	4.5474	5.2351
H8	2.1743	1.0870	3.4463	2.1615	3.9115	3.4228	2.6309		4.3291	2.5047	4.9998	4.3208
H9	2.1743	3.4463	1.0870	3.9115	2.1615	3.4228	2.6309	4.3291		4.9998	2.5047	4.3208
H10	3.4673	2.1509	3.9131	1.0885	3.4356	2.1677	4.5474	2.5047	4.9998		4.3254	2.4904
H11	3.4673	3.9131	2.1509	3.4356	1.0885	2.1677	4.5474	4.9998	2.5047	4.3254		2.4904
H12	3.9451	3.4073	3.4073	2.1718	2.1718	1.0880	5.2351	4.3208	4.3208	2.4904	2.4904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.828	C1	C2	H8	116.613
C1	C3	C5	121.828	C1	C3	H9	116.613
C2	C1	C3	115.440	C2	C1	O7	122.280
C2	C4	C6	120.290	C2	C4	H10	120.413
C3	C1	O7	122.280	C3	C5	C6	120.290
C3	C5	H11	120.413	C4	C2	H8	121.558
C4	C6	C5	120.323	C4	C6	H12	119.838
C5	C3	H9	121.558	C5	C6	H12	119.838
C6	C4	H10	119.297	C6	C5	H11	119.297

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

using model chemistry: B97D3/3-21G

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	0.315
2	C	-0.179
3	C	-0.179
4	C	-0.208
5	C	-0.208
6	C	-0.173
7	O	-0.450
8	H	0.223
9	H	0.223
10	H	0.211
11	H	0.211
12	H	0.213

<r²>	180.910
(<r²>)^1/2	13.450

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

using model chemistry: B97D3/3-21G

States and conformations

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