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	hartrees
Energy at 0K	-306.470754
Energy at 298.15K	-306.476159
HF Energy	-306.470754
Nuclear repulsion energy	260.544269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3088	0.68
2	A₁	3237	3077	14.85
3	A₁	3216	3056	0.34
4	A₁	1622	1542	38.13
5	A₁	1518	1443	10.79
6	A₁	1443	1371	1.67
7	A₁	1176	1118	0.65
8	A₁	1029	978	0.16
9	A₁	988	939	1.22
10	A₁	821	781	2.60
11	A₁	530	504	2.00
12	A₂	981	932	0.00
13	A₂	809	768	0.00
14	A₂	379	360	0.00
15	B₁	999	950	0.22
16	B₁	925	879	8.91
17	B₁	799	759	44.25
18	B₁	658	625	35.60
19	B₁	485	461	0.41
20	B₁	195	185	2.37
21	B₂	3247	3086	7.85
22	B₂	3223	3063	8.84
23	B₂	1580	1502	4.67
24	B₂	1468	1395	4.05
25	B₂	1371	1303	9.70
26	B₂	1301	1236	4.04
27	B₂	1178	1120	1.13
28	B₂	1104	1049	7.71
29	B₂	597	568	0.64
30	B₂	444	422	5.31

Atom	y (Å)	z (Å)
C1	0.000	1.045
C2	1.236	0.290
C3	-1.236	0.290
C4	1.223	-1.085
C5	-1.223	-1.085
C6	0.000	-1.780
O7	0.000	2.298
H8	2.161	0.859
H9	-2.161	0.859
H10	2.155	-1.643
H11	-2.155	-1.643
H12	0.000	-2.867

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4481	1.4481	2.4559	2.4559	2.8255	1.2528	2.1689	2.1689	3.4452	3.4452	3.9119
C2	1.4481		2.4718	1.3754	2.8170	2.4115	2.3575	1.0859	3.4442	2.1405	3.9035	3.3905
C3	1.4481	2.4718		2.8170	1.3754	2.4115	2.3575	3.4442	1.0859	3.9035	2.1405	3.3905
C4	2.4559	1.3754	2.8170		2.4451	1.4065	3.5970	2.1587	3.9023	1.0868	3.4237	2.1610
C5	2.4559	2.8170	1.3754	2.4451		1.4065	3.5970	3.9023	2.1587	3.4237	1.0868	2.1610
C6	2.8255	2.4115	2.4115	1.4065	1.4065		4.0783	3.4113	3.4113	2.1598	2.1598	1.0864
O7	1.2528	2.3575	2.3575	3.5970	3.5970	4.0783		2.5961	2.5961	4.4914	4.4914	5.1647
H8	2.1689	1.0859	3.4442	2.1587	3.9023	3.4113	2.5961		4.3219	2.5018	4.9889	4.3073
H9	2.1689	3.4442	1.0859	3.9023	2.1587	3.4113	2.5961	4.3219		4.9889	2.5018	4.3073
H10	3.4452	2.1405	3.9035	1.0868	3.4237	2.1598	4.4914	2.5018	4.9889		4.3108	2.4788
H11	3.4452	3.9035	2.1405	3.4237	1.0868	2.1598	4.4914	4.9889	2.5018	4.3108		2.4788
H12	3.9119	3.3905	3.3905	2.1610	2.1610	1.0864	5.1647	4.3073	4.3073	2.4788	2.4788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.855	C1	C2	H8	117.001
C1	C3	C5	120.855	C1	C3	H9	117.001
C2	C1	C3	117.178	C2	C1	O7	121.411
C2	C4	C6	120.189	C2	C4	H10	120.316
C3	C1	O7	121.411	C3	C5	C6	120.189
C3	C5	H11	120.316	C4	C2	H8	122.144
C4	C6	C5	120.734	C4	C6	H12	119.633
C5	C3	H9	122.144	C5	C6	H12	119.633
C6	C4	H10	119.495	C6	C5	H11	119.495

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

using model chemistry: PBE1PBE/6-31G*

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	0.398
2	C	-0.194
3	C	-0.194
4	C	-0.167
5	C	-0.167
6	C	-0.158
7	O	-0.472
8	H	0.196
9	H	0.196
10	H	0.187
11	H	0.187
12	H	0.188

<r²>	177.628
(<r²>)^1/2	13.328

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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