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	hartrees
Energy at 0K	-306.827634
Energy at 298.15K	-306.833030
HF Energy	-306.827634
Nuclear repulsion energy	259.862404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3087	0.35
2	A₁	3210	3075	20.52
3	A₁	3187	3054	0.61
4	A₁	1603	1536	34.02
5	A₁	1499	1436	14.86
6	A₁	1433	1373	0.00
7	A₁	1175	1126	0.44
8	A₁	1018	975	0.02
9	A₁	986	944	1.84
10	A₁	811	777	2.05
11	A₁	531	508	2.16
12	A₂	975	934	0.00
13	A₂	809	775	0.00
14	A₂	381	365	0.00
15	B₁	996	954	0.16
16	B₁	922	883	7.75
17	B₁	796	763	38.61
18	B₁	659	631	28.09
19	B₁	486	466	0.16
20	B₁	195	187	2.56
21	B₂	3220	3085	11.66
22	B₂	3194	3060	12.04
23	B₂	1564	1499	3.80
24	B₂	1458	1397	3.16
25	B₂	1352	1296	7.49
26	B₂	1289	1235	5.75
27	B₂	1176	1127	0.98
28	B₂	1098	1052	7.14
29	B₂	598	573	0.60
30	B₂	444	425	5.18

Atom	y (Å)	z (Å)
C1	0.000	1.048
C2	1.240	0.290
C3	-1.240	0.290
C4	1.226	-1.088
C5	-1.226	-1.088
C6	0.000	-1.785
O7	0.000	2.306
H8	2.165	0.858
H9	-2.165	0.858
H10	2.158	-1.646
H11	-2.158	-1.646
H12	0.000	-2.872

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4527	1.4527	2.4626	2.4626	2.8333	1.2580	2.1732	2.1732	3.4519	3.4519	3.9197
C2	1.4527		2.4791	1.3784	2.8243	2.4177	2.3662	1.0858	3.4515	2.1432	3.9108	3.3964
C3	1.4527	2.4791		2.8243	1.3784	2.4177	2.3662	3.4515	1.0858	3.9108	2.1432	3.3964
C4	2.4626	1.3784	2.8243		2.4512	1.4101	3.6084	2.1611	3.9094	1.0868	3.4295	2.1643
C5	2.4626	2.8243	1.3784	2.4512		1.4101	3.6084	3.9094	2.1611	3.4295	1.0868	2.1643
C6	2.8333	2.4177	2.4177	1.4101	1.4101		4.0913	3.4170	3.4170	2.1627	2.1627	1.0864
O7	1.2580	2.3662	2.3662	3.6084	3.6084	4.0913		2.6043	2.6043	4.5029	4.5029	5.1777
H8	2.1732	1.0858	3.4515	2.1611	3.9094	3.4170	2.6043		4.3297	2.5044	4.9961	4.3128
H9	2.1732	3.4515	1.0858	3.9094	2.1611	3.4170	2.6043	4.3297		4.9961	2.5044	4.3128
H10	3.4519	2.1432	3.9108	1.0868	3.4295	2.1627	4.5029	2.5044	4.9961		4.3164	2.4820
H11	3.4519	3.9108	2.1432	3.4295	1.0868	2.1627	4.5029	4.9961	2.5044	4.3164		2.4820
H12	3.9197	3.3964	3.3964	2.1643	2.1643	1.0864	5.1777	4.3128	4.3128	2.4820	2.4820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.853	C1	C2	H8	117.024
C1	C3	C5	120.853	C1	C3	H9	117.024
C2	C1	C3	117.134	C2	C1	O7	121.433
C2	C4	C6	120.222	C2	C4	H10	120.317
C3	C1	O7	121.433	C3	C5	C6	120.222
C3	C5	H11	120.317	C4	C2	H8	122.123
C4	C6	C5	120.716	C4	C6	H12	119.642
C5	C3	H9	122.123	C5	C6	H12	119.642
C6	C4	H10	119.461	C6	C5	H11	119.461

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

using model chemistry: B3LYPultrafine/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	0.405
2	C	-0.158
3	C	-0.158
4	C	-0.125
5	C	-0.125
6	C	-0.119
7	O	-0.477
8	H	0.156
9	H	0.156
10	H	0.147
11	H	0.147
12	H	0.150

<r²>	178.605
(<r²>)^1/2	13.364

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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