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	hartrees
Energy at 0K	-305.087014
Energy at 298.15K	-305.092657
HF Energy	-305.087014
Nuclear repulsion energy	261.491095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3354	3040	3.09
2	A₁	3342	3029	18.02
3	A₁	3320	3009	0.02
4	A₁	1619	1468	28.08
5	A₁	1550	1405	2.58
6	A₁	1398	1268	36.51
7	A₁	1204	1091	14.94
8	A₁	1053	954	2.31
9	A₁	1026	930	0.08
10	A₁	849	769	1.79
11	A₁	553	502	0.17
12	A₂	1011	916	0.00
13	A₂	833	755	0.00
14	A₂	394	357	0.00
15	B₁	1019	923	0.26
16	B₁	939	851	10.95
17	B₁	810	734	52.61
18	B₁	681	617	39.74
19	B₁	505	458	1.52
20	B₁	211	191	2.24
21	B₂	3351	3038	14.86
22	B₂	3329	3017	9.44
23	B₂	1625	1473	13.08
24	B₂	1547	1402	0.68
25	B₂	1413	1281	0.07
26	B₂	1376	1247	22.80
27	B₂	1222	1107	0.17
28	B₂	1128	1022	2.76
29	B₂	634	575	0.03
30	B₂	480	435	9.21

Atom	y (Å)	z (Å)
C1	0.000	1.038
C2	1.234	0.297
C3	-1.234	0.297
C4	1.219	-1.080
C5	-1.219	-1.080
C6	0.000	-1.779
O7	0.000	2.279
H8	2.148	0.855
H9	-2.148	0.855
H10	2.141	-1.626
H11	-2.141	-1.626
H12	0.000	-2.850

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4391	1.4391	2.4438	2.4438	2.8170	1.2413	2.1561	2.1561	3.4174	3.4174	3.8877
C2	1.4391		2.4682	1.3779	2.8134	2.4157	2.3345	1.0706	3.4280	2.1263	3.8846	3.3806
C3	1.4391	2.4682		2.8134	1.3779	2.4157	2.3345	3.4280	1.0706	3.8846	2.1263	3.3806
C4	2.4438	1.3779	2.8134		2.4377	1.4050	3.5737	2.1467	3.8836	1.0714	3.4039	2.1487
C5	2.4438	2.8134	1.3779	2.4377		1.4050	3.5737	3.8836	2.1467	3.4039	1.0714	2.1487
C6	2.8170	2.4157	2.4157	1.4050	1.4050		4.0583	3.3989	3.3989	2.1466	2.1466	1.0706
O7	1.2413	2.3345	2.3345	3.5737	3.5737	4.0583		2.5776	2.5776	4.4532	4.4532	5.1289
H8	2.1561	1.0706	3.4280	2.1467	3.8836	3.3989	2.5776		4.2966	2.4803	4.9549	4.2824
H9	2.1561	3.4280	1.0706	3.8836	2.1467	3.3989	2.5776	4.2966		4.9549	2.4803	4.2824
H10	3.4174	2.1263	3.8846	1.0714	3.4039	2.1466	4.4532	2.4803	4.9549		4.2822	2.4664
H11	3.4174	3.8846	2.1263	3.4039	1.0714	2.1466	4.4532	4.9549	2.4803	4.2822		2.4664
H12	3.8877	3.3806	3.3806	2.1487	2.1487	1.0706	5.1289	4.2824	4.2824	2.4664	2.4664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.328	C1	C2	H8	117.674
C1	C3	C5	120.328	C1	C3	H9	117.674
C2	C1	C3	118.077	C2	C1	O7	120.961
C2	C4	C6	120.462	C2	C4	H10	119.962
C3	C1	O7	120.961	C3	C5	C6	120.462
C3	C5	H11	119.962	C4	C2	H8	121.998
C4	C6	C5	120.342	C4	C6	H12	119.829
C5	C3	H9	121.998	C5	C6	H12	119.829
C6	C4	H10	119.576	C6	C5	H11	119.576

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

using model chemistry: HF/Def2TZVPP

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	0.238
2	C	-0.045
3	C	-0.045
4	C	-0.148
5	C	-0.148
6	C	-0.005
7	O	-0.367
8	H	0.110
9	H	0.110
10	H	0.099
11	H	0.099
12	H	0.104

<r²>	177.188
(<r²>)^1/2	13.311

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

using model chemistry: HF/Def2TZVPP

States and conformations

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