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	hartrees
Energy at 0K	-306.718637
Energy at 298.15K	-306.724067
HF Energy	-306.718637
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3088	2.29
2	A₁	3245	3078	15.82
3	A₁	3224	3057	0.58
4	A₁	1626	1542	45.31
5	A₁	1533	1454	11.11
6	A₁	1455	1380	1.95
7	A₁	1185	1124	0.74
8	A₁	1027	974	0.11
9	A₁	990	939	1.65
10	A₁	816	774	2.25
11	A₁	534	506	2.29
12	A₂	995	944	0.00
13	A₂	816	774	0.00
14	A₂	384	364	0.00
15	B₁	1010	958	0.26
16	B₁	931	883	10.53
17	B₁	802	760	43.57
18	B₁	658	624	36.44
19	B₁	489	464	0.21
20	B₁	193	183	2.60
21	B₂	3252	3084	10.39
22	B₂	3230	3063	8.92
23	B₂	1583	1501	4.75
24	B₂	1469	1394	3.10
25	B₂	1352	1282	7.72
26	B₂	1299	1232	7.74
27	B₂	1180	1119	1.85
28	B₂	1109	1052	8.30
29	B₂	600	569	0.77
30	B₂	449	426	5.42

Atom	y (Å)	z (Å)
C1	0.000	1.047
C2	1.238	0.289
C3	-1.238	0.289
C4	1.222	-1.084
C5	-1.222	-1.084
C6	0.000	-1.780
O7	0.000	2.296
H8	2.164	0.852
H9	-2.164	0.852
H10	2.154	-1.640
H11	-2.154	-1.640
H12	0.000	-2.864

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4515	1.4515	2.4566	2.4566	2.8271	1.2482	2.1729	2.1729	3.4441	3.4441	3.9117
C2	1.4515		2.4755	1.3730	2.8169	2.4108	2.3574	1.0841	3.4482	2.1356	3.9021	3.3877
C3	1.4515	2.4755		2.8169	1.3730	2.4108	2.3574	3.4482	1.0841	3.9021	2.1356	3.3877
C4	2.4566	1.3730	2.8169		2.4440	1.4063	3.5934	2.1531	3.9005	1.0855	3.4218	2.1596
C5	2.4566	2.8169	1.3730	2.4440		1.4063	3.5934	3.9005	2.1531	3.4218	1.0855	2.1596
C6	2.8271	2.4108	2.4108	1.4063	1.4063		4.0752	3.4075	3.4075	2.1589	2.1589	1.0846
O7	1.2482	2.3574	2.3574	3.5934	3.5934	4.0752		2.6012	2.6012	4.4864	4.4864	5.1598
H8	2.1729	1.0841	3.4482	2.1531	3.9005	3.4075	2.6012		4.3283	2.4921	4.9859	4.3008
H9	2.1729	3.4482	1.0841	3.9005	2.1531	3.4075	2.6012	4.3283		4.9859	2.4921	4.3008
H10	3.4441	2.1356	3.9021	1.0855	3.4218	2.1589	4.4864	2.4921	4.9859		4.3087	2.4780
H11	3.4441	3.9021	2.1356	3.4218	1.0855	2.1589	4.4864	4.9859	2.4921	4.3087		2.4780
H12	3.9117	3.3877	3.3877	2.1596	2.1596	1.0846	5.1598	4.3008	4.3008	2.4780	2.4780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.834	C1	C2	H8	117.213
C1	C3	C5	120.834	C1	C3	H9	117.213
C2	C1	C3	117.019	C2	C1	O7	121.490
C2	C4	C6	120.319	C2	C4	H10	120.155
C3	C1	O7	121.490	C3	C5	C6	120.319
C3	C5	H11	120.155	C4	C2	H8	121.953
C4	C6	C5	120.674	C4	C6	H12	119.663
C5	C3	H9	121.953	C5	C6	H12	119.663
C6	C4	H10	119.526	C6	C5	H11	119.526

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

using model chemistry: wB97X-D/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	0.406
2	C	-0.197
3	C	-0.197
4	C	-0.162
5	C	-0.162
6	C	-0.156
7	O	-0.479
8	H	0.195
9	H	0.195
10	H	0.185
11	H	0.185
12	H	0.187

<r²>	177.692
(<r²>)^1/2	13.330

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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