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	hartrees
Energy at 0K	-306.939130
Energy at 298.15K	-306.944596
HF Energy	-306.939130
Nuclear repulsion energy	260.940014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3093	1.24
2	A₁	3189	3083	13.56
3	A₁	3167	3061	0.79
4	A₁	1589	1536	38.07
5	A₁	1483	1434	21.15
6	A₁	1423	1375	0.14
7	A₁	1167	1128	0.33
8	A₁	1011	977	0.13
9	A₁	991	958	2.43
10	A₁	807	780	1.57
11	A₁	533	515	2.33
12	A₂	996	962	0.00
13	A₂	809	782	0.00
14	A₂	382	370	0.00
15	B₁	1010	976	0.16
16	B₁	935	904	8.87
17	B₁	808	781	37.07
18	B₁	660	638	40.75
19	B₁	487	470	0.80
20	B₁	190	184	2.51
21	B₂	3197	3090	8.21
22	B₂	3173	3068	8.45
23	B₂	1550	1498	4.53
24	B₂	1449	1401	3.20
25	B₂	1340	1296	6.14
26	B₂	1277	1235	6.40
27	B₂	1167	1128	1.37
28	B₂	1092	1056	8.66
29	B₂	599	579	0.48
30	B₂	447	432	4.56

Atom	y (Å)	z (Å)
C1	0.000	1.045
C2	1.236	0.288
C3	-1.236	0.288
C4	1.221	-1.083
C5	-1.221	-1.083
C6	0.000	-1.778
O7	0.000	2.296
H8	2.158	0.853
H9	-2.158	0.853
H10	2.149	-1.639
H11	-2.149	-1.639
H12	0.000	-2.860

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4487	1.4487	2.4530	2.4530	2.8227	1.2510	2.1661	2.1661	3.4380	3.4380	3.9043
C2	1.4487		2.4710	1.3714	2.8130	2.4075	2.3572	1.0813	3.4398	2.1327	3.8948	3.3816
C3	1.4487	2.4710		2.8130	1.3714	2.4075	2.3572	3.4398	1.0813	3.8948	2.1327	3.3816
C4	2.4530	1.3714	2.8130		2.4413	1.4046	3.5924	2.1509	3.8937	1.0821	3.4152	2.1555
C5	2.4530	2.8130	1.3714	2.4413		1.4046	3.5924	3.8937	2.1509	3.4152	1.0821	2.1555
C6	2.8227	2.4075	2.4075	1.4046	1.4046		4.0737	3.4026	3.4026	2.1535	2.1535	1.0816
O7	1.2510	2.3572	2.3572	3.5924	3.5924	4.0737		2.5955	2.5955	4.4833	4.4833	5.1553
H8	2.1661	1.0813	3.4398	2.1509	3.8937	3.4026	2.5955		4.3152	2.4920	4.9756	4.2941
H9	2.1661	3.4398	1.0813	3.8937	2.1509	3.4026	2.5955	4.3152		4.9756	2.4920	4.2941
H10	3.4380	2.1327	3.8948	1.0821	3.4152	2.1535	4.4833	2.4920	4.9756		4.2980	2.4715
H11	3.4380	3.8948	2.1327	3.4152	1.0821	2.1535	4.4833	4.9756	2.4920	4.2980		2.4715
H12	3.9043	3.3816	3.3816	2.1555	2.1555	1.0816	5.1553	4.2941	4.2941	2.4715	2.4715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.855	C1	C2	H8	117.035
C1	C3	C5	120.855	C1	C3	H9	117.035
C2	C1	C3	117.047	C2	C1	O7	121.476
C2	C4	C6	120.277	C2	C4	H10	120.291
C3	C1	O7	121.476	C3	C5	C6	120.277
C3	C5	H11	120.291	C4	C2	H8	122.110
C4	C6	C5	120.690	C4	C6	H12	119.655
C5	C3	H9	122.110	C5	C6	H12	119.655
C6	C4	H10	119.432	C6	C5	H11	119.432

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

using model chemistry: B3LYP/cc-pVTZ

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	0.201
2	C	-0.119
3	C	-0.119
4	C	-0.109
5	C	-0.109
6	C	-0.070
7	O	-0.294
8	H	0.128
9	H	0.128
10	H	0.121
11	H	0.121
12	H	0.120

<r²>	177.890
(<r²>)^1/2	13.338

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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