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	hartrees
Energy at 0K	-306.898330
Energy at 298.15K	-306.903741
HF Energy	-306.898330
Nuclear repulsion energy	260.344998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3093	1.29
2	A₁	3190	3082	23.67
3	A₁	3167	3060	1.23
4	A₁	1592	1538	37.74
5	A₁	1486	1436	22.91
6	A₁	1424	1376	0.12
7	A₁	1168	1129	0.11
8	A₁	1010	976	0.10
9	A₁	987	954	2.67
10	A₁	805	778	1.73
11	A₁	532	514	2.29
12	A₂	976	943	0.00
13	A₂	802	775	0.00
14	A₂	380	367	0.00
15	B₁	992	959	0.09
16	B₁	922	891	10.78
17	B₁	800	773	43.90
18	B₁	654	632	46.01
19	B₁	484	468	0.97
20	B₁	191	185	2.17
21	B₂	3198	3090	16.13
22	B₂	3173	3066	12.38
23	B₂	1553	1500	5.13
24	B₂	1448	1399	3.56
25	B₂	1342	1297	6.65
26	B₂	1276	1233	5.91
27	B₂	1168	1129	1.32
28	B₂	1092	1055	10.41
29	B₂	598	578	0.49
30	B₂	446	431	5.07

Atom	y (Å)	z (Å)
C1	0.000	1.049
C2	1.238	0.289
C3	-1.238	0.289
C4	1.224	-1.086
C5	-1.224	-1.086
C6	0.000	-1.783
O7	0.000	2.300
H8	2.162	0.856
H9	-2.162	0.856
H10	2.155	-1.643
H11	-2.155	-1.643
H12	0.000	-2.867

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4524	1.4524	2.4607	2.4607	2.8317	1.2512	2.1706	2.1706	3.4484	3.4484	3.9166
C2	1.4524		2.4752	1.3749	2.8191	2.4131	2.3616	1.0845	3.4466	2.1386	3.9042	3.3904
C3	1.4524	2.4752		2.8191	1.3749	2.4131	2.3616	3.4466	1.0845	3.9042	2.1386	3.3904
C4	2.4607	1.3749	2.8191		2.4471	1.4080	3.6004	2.1568	3.9029	1.0854	3.4243	2.1613
C5	2.4607	2.8191	1.3749	2.4471		1.4080	3.6004	3.9029	2.1568	3.4243	1.0854	2.1613
C6	2.8317	2.4131	2.4131	1.4080	1.4080		4.0829	3.4113	3.4113	2.1597	2.1597	1.0849
O7	1.2512	2.3616	2.3616	3.6004	3.6004	4.0829		2.6000	2.6000	4.4937	4.4937	5.1678
H8	2.1706	1.0845	3.4466	2.1568	3.9029	3.4113	2.6000		4.3240	2.4989	4.9882	4.3057
H9	2.1706	3.4466	1.0845	3.9029	2.1568	3.4113	2.6000	4.3240		4.9882	2.4989	4.3057
H10	3.4484	2.1386	3.9042	1.0854	3.4243	2.1597	4.4937	2.4989	4.9882		4.3103	2.4788
H11	3.4484	3.9042	2.1386	3.4243	1.0854	2.1597	4.4937	4.9882	2.4989	4.3103		2.4788
H12	3.9166	3.3904	3.3904	2.1613	2.1613	1.0849	5.1678	4.3057	4.3057	2.4788	2.4788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.974	C1	C2	H8	116.912
C1	C3	C5	120.974	C1	C3	H9	116.912
C2	C1	C3	116.880	C2	C1	O7	121.560
C2	C4	C6	120.246	C2	C4	H10	120.291
C3	C1	O7	121.560	C3	C5	C6	120.246
C3	C5	H11	120.291	C4	C2	H8	122.115
C4	C6	C5	120.681	C4	C6	H12	119.660
C5	C3	H9	122.115	C5	C6	H12	119.660
C6	C4	H10	119.463	C6	C5	H11	119.463

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

using model chemistry: B3LYP/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.246
2	C	-0.233
3	C	-0.233
4	C	-0.174
5	C	-0.174
6	C	-0.182
7	O	-0.310
8	H	0.217
9	H	0.217
10	H	0.208
11	H	0.208
12	H	0.212

<r²>	178.507
(<r²>)^1/2	13.361

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

using model chemistry: B3LYP/6-311G*

States and conformations

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