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	hartrees
Energy at 0K	-306.949899
Energy at 298.15K	-306.955334
HF Energy	-306.949899
Nuclear repulsion energy	260.905226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3083	1.55
2	A₁	3192	3073	11.96
3	A₁	3171	3052	0.71
4	A₁	1589	1529	38.43
5	A₁	1483	1427	24.79
6	A₁	1423	1370	0.53
7	A₁	1168	1124	0.33
8	A₁	1011	973	0.17
9	A₁	990	953	2.48
10	A₁	807	776	1.60
11	A₁	532	512	2.41
12	A₂	994	957	0.00
13	A₂	807	776	0.00
14	A₂	381	367	0.00
15	B₁	1003	966	0.24
16	B₁	934	899	8.52
17	B₁	806	775	39.22
18	B₁	657	633	41.71
19	B₁	485	466	0.87
20	B₁	188	181	2.56
21	B₂	3200	3080	7.52
22	B₂	3177	3058	7.58
23	B₂	1549	1492	4.07
24	B₂	1449	1395	3.38
25	B₂	1341	1291	5.90
26	B₂	1278	1230	6.78
27	B₂	1167	1123	1.48
28	B₂	1092	1051	8.49
29	B₂	599	576	0.48
30	B₂	447	430	4.53

Atom	y (Å)	z (Å)
C1	0.000	1.046
C2	1.236	0.288
C3	-1.236	0.288
C4	1.219	-1.082
C5	-1.219	-1.082
C6	0.000	-1.778
O7	0.000	2.295
H8	2.160	0.849
H9	-2.160	0.849
H10	2.149	-1.637
H11	-2.149	-1.637
H12	0.000	-2.859

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4496	1.4496	2.4527	2.4527	2.8234	1.2489	2.1686	2.1686	3.4375	3.4375	3.9046
C2	1.4496		2.4715	1.3704	2.8117	2.4071	2.3567	1.0810	3.4415	2.1309	3.8938	3.3808
C3	1.4496	2.4715		2.8117	1.3704	2.4071	2.3567	3.4415	1.0810	3.8938	2.1309	3.3808
C4	2.4527	1.3704	2.8117		2.4389	1.4038	3.5904	2.1482	3.8922	1.0824	3.4135	2.1548
C5	2.4527	2.8117	1.3704	2.4389		1.4038	3.5904	3.8922	2.1482	3.4135	1.0824	2.1548
C6	2.8234	2.4071	2.4071	1.4038	1.4038		4.0723	3.4006	3.4006	2.1532	2.1532	1.0812
O7	1.2489	2.3567	2.3567	3.5904	3.5904	4.0723		2.5988	2.5988	4.4809	4.4809	5.1535
H8	2.1686	1.0810	3.4415	2.1482	3.8922	3.4006	2.5988		4.3194	2.4866	4.9744	4.2911
H9	2.1686	3.4415	1.0810	3.8922	2.1482	3.4006	2.5988	4.3194		4.9744	2.4866	4.2911
H10	3.4375	2.1309	3.8938	1.0824	3.4135	2.1532	4.4809	2.4866	4.9744		4.2973	2.4716
H11	3.4375	3.8938	2.1309	3.4135	1.0824	2.1532	4.4809	4.9744	2.4866	4.2973		2.4716
H12	3.9046	3.3808	3.3808	2.1548	2.1548	1.0812	5.1535	4.2911	4.2911	2.4716	2.4716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.834	C1	C2	H8	117.212
C1	C3	C5	120.834	C1	C3	H9	117.212
C2	C1	C3	116.967	C2	C1	O7	121.516
C2	C4	C6	120.375	C2	C4	H10	120.170
C3	C1	O7	121.516	C3	C5	C6	120.375
C3	C5	H11	120.170	C4	C2	H8	121.954
C4	C6	C5	120.615	C4	C6	H12	119.693
C5	C3	H9	121.954	C5	C6	H12	119.693
C6	C4	H10	119.454	C6	C5	H11	119.454

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

using model chemistry: B3LYP/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	0.173
2	C	-0.108
3	C	-0.108
4	C	-0.140
5	C	-0.140
6	C	-0.062
7	O	-0.309
8	H	0.139
9	H	0.139
10	H	0.137
11	H	0.137
12	H	0.144

<r²>	178.061
(<r²>)^1/2	13.344

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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