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	hartrees
Energy at 0K	-304.993163
Energy at 298.15K	-304.998842
HF Energy	-304.993163
Nuclear repulsion energy	259.844224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3091	0.10
2	A₁	3235	3064	2.94
3	A₁	3200	3031	1.01
4	A₁	1617	1531	37.52
5	A₁	1488	1410	3.22
6	A₁	1324	1254	12.85
7	A₁	1182	1119	14.90
8	A₁	1037	982	0.27
9	A₁	1010	956	0.82
10	A₁	827	783	8.84
11	A₁	550	521	0.98
12	A₂	1073	1016	0.00
13	A₂	888	841	0.00
14	A₂	412	390	0.00
15	B₁	1095	1037	0.87
16	B₁	1013	960	13.96
17	B₁	855	809	47.77
18	B₁	712	674	64.03
19	B₁	521	493	1.91
20	B₁	225	213	1.58
21	B₂	3261	3089	0.88
22	B₂	3231	3060	3.41
23	B₂	1585	1501	6.97
24	B₂	1480	1402	4.87
25	B₂	1359	1287	3.64
26	B₂	1286	1219	8.79
27	B₂	1213	1149	3.22
28	B₂	1115	1056	11.40
29	B₂	631	598	0.33
30	B₂	439	416	4.58

Atom	y (Å)	z (Å)
C1	0.000	1.040
C2	1.226	0.286
C3	-1.226	0.286
C4	1.221	-1.092
C5	-1.221	-1.092
C6	0.000	-1.790
O7	0.000	2.328
H8	2.149	0.853
H9	-2.149	0.853
H10	2.152	-1.645
H11	-2.152	-1.645
H12	0.000	-2.873

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
C1		1.4392	1.4392	2.4566	2.4566	2.8299	1.2885	2.1569	2.1569	3.4408	3.4408	3.9128
C2	1.4392		2.4527	1.3784	2.8088	2.4117	2.3818	1.0823	3.4223	2.1418	3.8913	3.3891
C3	1.4392	2.4527		2.8088	1.3784	2.4117	2.3818	3.4223	1.0823	3.8913	2.1418	3.3891
C4	2.4566	1.3784	2.8088		2.4419	1.4065	3.6316	2.1547	3.8906	1.0828	3.4177	2.1593
C5	2.4566	2.8088	1.3784	2.4419		1.4065	3.6316	3.8906	2.1547	3.4177	1.0828	2.1593
C6	2.8299	2.4117	2.4117	1.4065	1.4065		4.1184	3.4062	3.4062	2.1566	2.1566	1.0828
O7	1.2885	2.3818	2.3818	3.6316	3.6316	4.1184		2.6066	2.6066	4.5186	4.5186	5.2013
H8	2.1569	1.0823	3.4223	2.1547	3.8906	3.4062	2.6066		4.2975	2.4979	4.9733	4.3009
H9	2.1569	3.4223	1.0823	3.8906	2.1547	3.4062	2.6066	4.2975		4.9733	2.4979	4.3009
H10	3.4408	2.1418	3.8913	1.0828	3.4177	2.1566	4.5186	2.4979	4.9733		4.3035	2.4774
H11	3.4408	3.8913	2.1418	3.4177	1.0828	2.1566	4.5186	4.9733	2.4979	4.3035		2.4774
H12	3.9128	3.3891	3.3891	2.1593	2.1593	1.0828	5.2013	4.3009	4.3009	2.4774	2.4774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.337	C1	C2	H8	116.890
C1	C3	C5	121.337	C1	C3	H9	116.890
C2	C1	C3	116.876	C2	C1	O7	121.562
C2	C4	C6	119.989	C2	C4	H10	120.498
C3	C1	O7	121.562	C3	C5	C6	119.989
C3	C5	H11	120.498	C4	C2	H8	121.773
C4	C6	C5	120.472	C4	C6	H12	119.764
C5	C3	H9	121.773	C5	C6	H12	119.764
C6	C4	H10	119.513	C6	C5	H11	119.513

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

using model chemistry: M06-2X/3-21G*

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	0.302
2	C	-0.189
3	C	-0.189
4	C	-0.222
5	C	-0.222
6	C	-0.189
7	O	-0.454
8	H	0.240
9	H	0.240
10	H	0.228
11	H	0.228
12	H	0.229

<r²>	179.064
(<r²>)^1/2	13.381

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

using model chemistry: M06-2X/3-21G*

States and conformations

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