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	hartrees
Energy at 0K	-306.566895
Energy at 298.15K	-306.572121
HF Energy	-306.566895
Nuclear repulsion energy	259.527555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3094	1.86
2	A₁	3122	3085	11.53
3	A₁	3100	3063	1.39
4	A₁	1554	1535	24.53
5	A₁	1465	1447	48.96
6	A₁	1381	1365	0.03
7	A₁	1133	1120	0.00
8	A₁	990	978	0.41
9	A₁	959	948	2.98
10	A₁	788	779	0.80
11	A₁	514	507	2.40
12	A₂	951	939	0.00
13	A₂	770	761	0.00
14	A₂	358	354	0.00
15	B₁	962	951	0.19
16	B₁	898	887	8.29
17	B₁	778	769	33.45
18	B₁	631	624	42.12
19	B₁	461	455	0.95
20	B₁	174	171	2.13
21	B₂	3129	3091	8.07
22	B₂	3106	3068	7.75
23	B₂	1502	1484	3.47
24	B₂	1411	1394	6.64
25	B₂	1324	1308	5.72
26	B₂	1240	1225	2.47
27	B₂	1134	1120	0.74
28	B₂	1060	1047	8.94
29	B₂	575	569	0.38
30	B₂	429	424	3.77

Atom	y (Å)	z (Å)
C1	0.000	1.054
C2	1.241	0.289
C3	-1.241	0.289
C4	1.225	-1.089
C5	-1.225	-1.089
C6	0.000	-1.788
O7	0.000	2.310
H8	2.173	0.855
H9	-2.173	0.855
H10	2.162	-1.650
H11	-2.162	-1.650
H12	0.000	-2.878

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4578	1.4578	2.4681	2.4681	2.8416	1.2565	2.1819	2.1819	3.4614	3.4614	3.9320
C2	1.4578		2.4821	1.3780	2.8247	2.4194	2.3719	1.0903	3.4605	2.1461	3.9162	3.4017
C3	1.4578	2.4821		2.8247	1.3780	2.4194	2.3719	3.4605	1.0903	3.9162	2.1461	3.4017
C4	2.4681	1.3780	2.8247		2.4495	1.4101	3.6132	2.1629	3.9145	1.0919	3.4326	2.1683
C5	2.4681	2.8247	1.3780	2.4495		1.4101	3.6132	3.9145	2.1629	3.4326	1.0919	2.1683
C6	2.8416	2.4194	2.4194	1.4101	1.4101		4.0981	3.4215	3.4215	2.1661	2.1661	1.0904
O7	1.2565	2.3719	2.3719	3.6132	3.6132	4.0981		2.6151	2.6151	4.5115	4.5115	5.1886
H8	2.1819	1.0903	3.4605	2.1629	3.9145	3.4215	2.6151		4.3457	2.5047	5.0062	4.3197
H9	2.1819	3.4605	1.0903	3.9145	2.1629	3.4215	2.6151	4.3457		5.0062	2.5047	4.3197
H10	3.4614	2.1461	3.9162	1.0919	3.4326	2.1661	4.5115	2.5047	5.0062		4.3235	2.4865
H11	3.4614	3.9162	2.1461	3.4326	1.0919	2.1661	4.5115	5.0062	2.5047	4.3235		2.4865
H12	3.9320	3.4017	3.4017	2.1683	2.1683	1.0904	5.1886	4.3197	4.3197	2.4865	2.4865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.967	C1	C2	H8	117.077
C1	C3	C5	120.967	C1	C3	H9	117.077
C2	C1	C3	116.714	C2	C1	O7	121.643
C2	C4	C6	120.387	C2	C4	H10	120.219
C3	C1	O7	121.643	C3	C5	C6	120.387
C3	C5	H11	120.219	C4	C2	H8	121.957
C4	C6	C5	120.580	C4	C6	H12	119.710
C5	C3	H9	121.957	C5	C6	H12	119.710
C6	C4	H10	119.395	C6	C5	H11	119.395

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

using model chemistry: PBEPBE/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	0.144
2	C	-0.088
3	C	-0.088
4	C	-0.125
5	C	-0.125
6	C	-0.046
7	O	-0.275
8	H	0.117
9	H	0.117
10	H	0.120
11	H	0.120
12	H	0.129

<r²>	179.602
(<r²>)^1/2	13.402

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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