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	hartrees
Energy at 0K	-306.847541
Energy at 298.15K	-306.852957
HF Energy	-306.847541
Nuclear repulsion energy	260.434001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3094	1.32
2	A₁	3195	3084	14.60
3	A₁	3173	3062	0.74
4	A₁	1586	1531	36.73
5	A₁	1485	1433	14.16
6	A₁	1423	1373	0.56
7	A₁	1164	1123	0.41
8	A₁	1011	975	0.07
9	A₁	979	945	2.02
10	A₁	804	776	1.61
11	A₁	527	509	2.23
12	A₂	969	935	0.00
13	A₂	813	785	0.00
14	A₂	378	364	0.00
15	B₁	996	961	0.00
16	B₁	925	893	8.04
17	B₁	807	779	30.06
18	B₁	663	640	26.91
19	B₁	488	470	0.24
20	B₁	193	187	2.37
21	B₂	3203	3091	10.12
22	B₂	3180	3068	8.82
23	B₂	1543	1489	4.74
24	B₂	1437	1387	3.11
25	B₂	1334	1287	7.88
26	B₂	1269	1225	4.47
27	B₂	1165	1125	0.87
28	B₂	1087	1049	7.16
29	B₂	593	572	0.60
30	B₂	442	426	4.77

Atom	y (Å)	z (Å)
C1	0.000	1.049
C2	1.237	0.289
C3	-1.237	0.289
C4	1.223	-1.086
C5	-1.223	-1.086
C6	0.000	-1.782
O7	0.000	2.299
H8	2.161	0.857
H9	-2.161	0.857
H10	2.154	-1.643
H11	-2.154	-1.643
H12	0.000	-2.867

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4520	1.4520	2.4601	2.4601	2.8308	1.2504	2.1694	2.1694	3.4479	3.4479	3.9157
C2	1.4520		2.4744	1.3746	2.8182	2.4122	2.3606	1.0845	3.4452	2.1387	3.9031	3.3895
C3	1.4520	2.4744		2.8182	1.3746	2.4122	2.3606	3.4452	1.0845	3.9031	2.1387	3.3895
C4	2.4601	1.3746	2.8182		2.4461	1.4073	3.5992	2.1573	3.9019	1.0853	3.4228	2.1606
C5	2.4601	2.8182	1.3746	2.4461		1.4073	3.5992	3.9019	2.1573	3.4228	1.0853	2.1606
C6	2.8308	2.4122	2.4122	1.4073	1.4073		4.0813	3.4109	3.4109	2.1585	2.1585	1.0848
O7	1.2504	2.3606	2.3606	3.5992	3.5992	4.0813		2.5979	2.5979	4.4927	4.4927	5.1661
H8	2.1694	1.0845	3.4452	2.1573	3.9019	3.4109	2.5979		4.3217	2.5005	4.9870	4.3054
H9	2.1694	3.4452	1.0845	3.9019	2.1573	3.4109	2.5979	4.3217		4.9870	2.5005	4.3054
H10	3.4479	2.1387	3.9031	1.0853	3.4228	2.1585	4.4927	2.5005	4.9870		4.3081	2.4772
H11	3.4479	3.9031	2.1387	3.4228	1.0853	2.1585	4.4927	4.9870	2.5005	4.3081		2.4772
H12	3.9157	3.3895	3.3895	2.1606	2.1606	1.0848	5.1661	4.3054	4.3054	2.4772	2.4772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.973	C1	C2	H8	116.837
C1	C3	C5	120.973	C1	C3	H9	116.837
C2	C1	C3	116.874	C2	C1	O7	121.563
C2	C4	C6	120.243	C2	C4	H10	120.331
C3	C1	O7	121.563	C3	C5	C6	120.243
C3	C5	H11	120.331	C4	C2	H8	122.189
C4	C6	C5	120.694	C4	C6	H12	119.653
C5	C3	H9	122.189	C5	C6	H12	119.653
C6	C4	H10	119.426	C6	C5	H11	119.426

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.388
2	C	-0.186
3	C	-0.186
4	C	-0.071
5	C	-0.071
6	C	-0.105
7	O	-0.349
8	H	0.121
9	H	0.121
10	H	0.111
11	H	0.111
12	H	0.116

<r²>	177.903
(<r²>)^1/2	13.338

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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