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	hartrees
Energy at 0K	-52.767547
Energy at 298.15K	-52.773026
HF Energy	-52.767547
Nuclear repulsion energy	129.361518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3111	5.85
2	A₁	3175	3094	27.55
3	A₁	3150	3070	0.03
4	A₁	1563	1523	36.89
5	A₁	1454	1416	4.82
6	A₁	1286	1254	0.99
7	A₁	1158	1128	4.30
8	A₁	1000	975	0.38
9	A₁	978	953	0.06
10	A₁	805	785	4.36
11	A₁	524	511	1.30
12	A₂	1003	977	0.00
13	A₂	841	819	0.00
14	A₂	388	378	0.00
15	B₁	1014	988	0.28
16	B₁	948	924	6.11
17	B₁	798	778	69.32
18	B₁	665	648	37.61
19	B₁	487	474	1.22
20	B₁	202	197	2.63
21	B₂	3187	3105	25.91
22	B₂	3160	3079	13.17
23	B₂	1538	1498	4.07
24	B₂	1439	1402	5.05
25	B₂	1340	1306	10.37
26	B₂	1300	1267	3.91
27	B₂	1177	1147	1.16
28	B₂	1082	1054	8.23
29	B₂	603	588	0.21
30	B₂	424	414	5.32

Atom	y (Å)	z (Å)
C1	0.000	1.040
C2	1.251	0.295
C3	-1.251	0.295
C4	1.239	-1.106
C5	-1.239	-1.106
C6	0.000	-1.812
O7	0.000	2.357
H8	2.176	0.865
H9	-2.176	0.865
H10	2.175	-1.660
H11	-2.175	-1.660
H12	0.000	-2.900

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4565	1.4565	2.4782	2.4782	2.8525	1.3164	2.1836	2.1836	3.4676	3.4676	3.9404
C2	1.4565		2.5020	1.4002	2.8570	2.4501	2.4121	1.0870	3.4746	2.1621	3.9445	3.4307
C3	1.4565	2.5020		2.8570	1.4002	2.4501	2.4121	3.4746	1.0870	3.9445	2.1621	3.4307
C4	2.4782	1.4002	2.8570		2.4786	1.4265	3.6776	2.1819	3.9433	1.0877	3.4591	2.1807
C5	2.4782	2.8570	1.4002	2.4786		1.4265	3.6776	3.9433	2.1819	3.4591	1.0877	2.1807
C6	2.8525	2.4501	2.4501	1.4265	1.4265		4.1689	3.4500	3.4500	2.1804	2.1804	1.0879
O7	1.3164	2.4121	2.4121	3.6776	3.6776	4.1689		2.6389	2.6389	4.5681	4.5681	5.2568
H8	2.1836	1.0870	3.4746	2.1819	3.9433	3.4500	2.6389		4.3530	2.5249	5.0310	4.3485
H9	2.1836	3.4746	1.0870	3.9433	2.1819	3.4500	2.6389	4.3530		5.0310	2.5249	4.3485
H10	3.4676	2.1621	3.9445	1.0877	3.4591	2.1804	4.5681	2.5249	5.0310		4.3502	2.5036
H11	3.4676	3.9445	2.1621	3.4591	1.0877	2.1804	4.5681	5.0310	2.5249	4.3502		2.5036
H12	3.9404	3.4307	3.4307	2.1807	2.1807	1.0879	5.2568	4.3485	4.3485	2.5036	2.5036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.326	C1	C2	H8	117.560
C1	C3	C5	120.326	C1	C3	H9	117.560
C2	C1	C3	118.391	C2	C1	O7	120.804
C2	C4	C6	120.162	C2	C4	H10	120.172
C3	C1	O7	120.804	C3	C5	C6	120.162
C3	C5	H11	120.172	C4	C2	H8	122.114
C4	C6	C5	120.633	C4	C6	H12	119.684
C5	C3	H9	122.114	C5	C6	H12	119.684
C6	C4	H10	119.667	C6	C5	H11	119.667

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

using model chemistry: B3LYP/CEP-121G

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	-0.021
2	C	-0.221
3	C	-0.221
4	C	-0.025
5	C	-0.025
6	C	-0.215
7	O	-0.120
8	H	0.171
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.162

<r²>	146.091
(<r²>)^1/2	12.087

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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