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	hartrees
Energy at 0K	-306.786001
Energy at 298.15K	-306.791469
HF Energy	-306.786001
Nuclear repulsion energy	257.481125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3116	7.78
2	A₁	3222	3097	16.47
3	A₁	3199	3075	0.00
4	A₁	1588	1526	32.74
5	A₁	1463	1407	11.20
6	A₁	1311	1260	0.29
7	A₁	1174	1128	2.56
8	A₁	1015	976	0.88
9	A₁	986	948	0.06
10	A₁	816	784	4.51
11	A₁	530	510	1.35
12	A₂	1014	974	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	784	68.81
18	B₁	678	652	58.18
19	B₁	495	475	2.43
20	B₁	202	195	2.54
21	B₂	3234	3108	18.72
22	B₂	3208	3084	8.74
23	B₂	1554	1494	4.41
24	B₂	1453	1397	8.75
25	B₂	1367	1314	8.67
26	B₂	1316	1265	3.92
27	B₂	1194	1147	0.92
28	B₂	1095	1052	10.80
29	B₂	609	585	0.21
30	B₂	432	415	5.22

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	-1.655
H11	-2.168	-1.655
H12	0.000	-2.892

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4514	1.4514	2.4700	2.4700	2.8443	1.3055	2.1781	2.1781	3.4587	3.4587	3.9318
C2	1.4514		2.4895	1.3936	2.8429	2.4393	2.4000	1.0870	3.4627	2.1560	3.9298	3.4199
C3	1.4514	2.4895		2.8429	1.3936	2.4393	2.4000	3.4627	1.0870	3.9298	2.1560	3.4199
C4	2.4700	1.3936	2.8429		2.4664	1.4201	3.6596	2.1750	3.9293	1.0871	3.4462	2.1751
C5	2.4700	2.8429	1.3936	2.4664		1.4201	3.6596	3.9293	2.1750	3.4462	1.0871	2.1751
C6	2.8443	2.4393	2.4393	1.4201	1.4201		4.1498	3.4387	3.4387	2.1732	2.1732	1.0875
O7	1.3055	2.4000	2.4000	3.6596	3.6596	4.1498		2.6291	2.6291	4.5501	4.5501	5.2373
H8	2.1781	1.0870	3.4627	2.1750	3.9293	3.4387	2.6291		4.3418	2.5173	5.0163	4.3368
H9	2.1781	3.4627	1.0870	3.9293	2.1750	3.4387	2.6291	4.3418		5.0163	2.5173	4.3368
H10	3.4587	2.1560	3.9298	1.0871	3.4462	2.1732	4.5501	2.5173	5.0163		4.3360	2.4961
H11	3.4587	3.9298	2.1560	3.4462	1.0871	2.1732	4.5501	5.0163	2.5173	4.3360		2.4961
H12	3.9318	3.4199	3.4199	2.1751	2.1751	1.0875	5.2373	4.3368	4.3368	2.4961	2.4961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.478	C1	C2	H8	117.482
C1	C3	C5	120.478	C1	C3	H9	117.482
C2	C1	C3	118.095	C2	C1	O7	120.953
C2	C4	C6	120.204	C2	C4	H10	120.214
C3	C1	O7	120.953	C3	C5	C6	120.204
C3	C5	H11	120.214	C4	C2	H8	122.040
C4	C6	C5	120.542	C4	C6	H12	119.729
C5	C3	H9	122.040	C5	C6	H12	119.729
C6	C4	H10	119.583	C6	C5	H11	119.583

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

using model chemistry: B3LYP/LANL2DZ

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	-0.290
3	C	-0.290
4	C	-0.172
5	C	-0.172
6	C	-0.204
7	O	-0.252
8	H	0.254
9	H	0.254
10	H	0.231
11	H	0.231
12	H	0.231

<r²>	181.957
(<r²>)^1/2	13.489

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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