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	hartrees
Energy at 0K	-305.043396
Energy at 298.15K	-305.049079
HF Energy	-305.043396
Nuclear repulsion energy	262.537427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3361	3361	2.84
2	A₁	3350	3350	15.55
3	A₁	3323	3323	1.02
4	A₁	1849	1849	358.12
5	A₁	1618	1618	7.43
6	A₁	1542	1542	15.07
7	A₁	1239	1239	0.22
8	A₁	1059	1059	6.14
9	A₁	957	957	1.64
10	A₁	818	818	0.01
11	A₁	553	553	3.57
12	A₂	1113	1113	0.00
13	A₂	870	870	0.00
14	A₂	417	417	0.00
15	B₁	1110	1110	0.00
16	B₁	994	994	40.59
17	B₁	874	874	29.28
18	B₁	685	685	46.33
19	B₁	494	494	0.01
20	B₁	178	178	3.40
21	B₂	3356	3356	8.25
22	B₂	3328	3328	8.76
23	B₂	1683	1683	4.14
24	B₂	1539	1539	0.87
25	B₂	1429	1429	0.41
26	B₂	1355	1355	8.95
27	B₂	1215	1215	1.96
28	B₂	1122	1122	7.60
29	B₂	613	613	1.29
30	B₂	487	487	7.12

Atom	y (Å)	z (Å)
C1	0.000	1.056
C2	1.247	0.281
C3	-1.247	0.281
C4	1.228	-1.063
C5	-1.228	-1.063
C6	0.000	-1.766
O7	0.000	2.257
H8	2.162	0.840
H9	-2.162	0.840
H10	2.145	-1.620
H11	-2.145	-1.620
H12	0.000	-2.838

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4681	1.4681	2.4489	2.4489	2.8219	1.2013	2.1724	2.1724	3.4296	3.4296	3.8936
C2	1.4681		2.4936	1.3440	2.8158	2.3966	2.3368	1.0721	3.4540	2.1024	3.8881	3.3585
C3	1.4681	2.4936		2.8158	1.3440	2.3966	2.3368	3.4540	1.0721	3.8881	2.1024	3.3585
C4	2.4489	1.3440	2.8158		2.4552	1.4146	3.5400	2.1198	3.8869	1.0732	3.4182	2.1578
C5	2.4489	2.8158	1.3440	2.4552		1.4146	3.5400	3.8869	2.1198	3.4182	1.0732	2.1578
C6	2.8219	2.3966	2.3966	1.4146	1.4146		4.0232	3.3857	3.3857	2.1499	2.1499	1.0717
O7	1.2013	2.3368	2.3368	3.5400	3.5400	4.0232		2.5849	2.5849	4.4311	4.4311	5.0949
H8	2.1724	1.0721	3.4540	2.1198	3.8869	3.3857	2.5849		4.3233	2.4600	4.9597	4.2657
H9	2.1724	3.4540	1.0721	3.8869	2.1198	3.3857	2.5849	4.3233		4.9597	2.4600	4.2657
H10	3.4296	2.1024	3.8881	1.0732	3.4182	2.1499	4.4311	2.4600	4.9597		4.2899	2.4664
H11	3.4296	3.8881	2.1024	3.4182	1.0732	2.1499	4.4311	4.9597	2.4600	4.2899		2.4664
H12	3.8936	3.3585	3.3585	2.1578	2.1578	1.0717	5.0949	4.2657	4.2657	2.4664	2.4664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.051	C1	C2	H8	116.705
C1	C3	C5	121.051	C1	C3	H9	116.705
C2	C1	C3	116.261	C2	C1	O7	121.870
C2	C4	C6	120.612	C2	C4	H10	120.446
C3	C1	O7	121.870	C3	C5	C6	120.612
C3	C5	H11	120.446	C4	C2	H8	122.245
C4	C6	C5	120.413	C4	C6	H12	119.794
C5	C3	H9	122.245	C5	C6	H12	119.794
C6	C4	H10	118.942	C6	C5	H11	118.942

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

using model chemistry: ROHF/aug-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	1.098
2	C	-0.607
3	C	-0.607
4	C	-0.522
5	C	-0.522
6	C	-0.385
7	O	-1.091
8	H	0.586
9	H	0.586
10	H	0.495
11	H	0.495
12	H	0.474

<r²>	176.421
(<r²>)^1/2	13.282

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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