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	hartrees
Energy at 0K	-301.733045
Energy at 298.15K	-301.739946
Nuclear repulsion energy	271.187790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4261	3480	6.98
2	A'	3747	3059	4.11
3	A'	3739	3053	12.71
4	A'	3728	3044	4.36
5	A'	3719	3037	0.75
6	A'	3706	3026	0.08
7	A'	1950	1593	36.21
8	A'	1930	1575	20.69
9	A'	1807	1475	37.62
10	A'	1766	1442	43.60
11	A'	1620	1323	27.56
12	A'	1530	1249	18.11
13	A'	1482	1210	56.14
14	A'	1369	1118	5.24
15	A'	1363	1113	2.58
16	A'	1262	1030	2.68
17	A'	1206	985	0.88
18	A'	1163	949	7.21
19	A'	1146	935	8.05
20	A'	938	766	4.71
21	A'	713	582	0.05
22	A'	589	481	0.29
23	A'	431	352	6.63
24	A"	1202	981	0.50
25	A"	1183	966	0.02
26	A"	1084	885	3.97
27	A"	1016	830	0.03
28	A"	897	733	28.55
29	A"	831	679	1.31
30	A"	582	475	0.30
31	A"	484	395	1.39
32	A"	384	313	90.99
33	A"	268	219	0.73

Atom	x (Å)	y (Å)
C1	0.000	0.933
C2	-1.200	0.227
C3	-1.184	-1.159
C4	0.016	-1.849
C5	1.213	-1.142
C6	1.212	0.239
O7	0.061	2.327
H8	-0.881	2.630
H9	-2.139	0.765
H10	-2.122	-1.702
H11	0.023	-2.930
H12	2.155	-1.677
H13	2.138	0.799

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3920	2.4043	2.7821	2.4037	1.3971	1.3951	1.9112	2.1456	3.3830	3.8634	3.3845	2.1419
C2	1.3920		1.3865	2.4057	2.7739	2.4122	2.4490	2.4234	1.0821	2.1379	3.3858	3.8571	3.3860
C3	2.4043	1.3865		1.3841	2.3969	2.7748	3.7018	3.8008	2.1477	1.0832	2.1432	3.3789	3.8562
C4	2.7821	2.4057	1.3841		1.3898	2.4066	4.1760	4.5671	3.3871	2.1427	1.0814	2.1459	3.3932
C5	2.4037	2.7739	2.3969	1.3898		1.3814	3.6554	4.3136	3.8559	3.3810	2.1476	1.0833	2.1505
C6	1.3971	2.4122	2.7748	2.4066	1.3814		2.3845	3.1773	3.3924	3.8581	3.3852	2.1350	1.0814
O7	1.3951	2.4490	3.7018	4.1760	3.6554	2.3845		0.9887	2.6980	4.5818	5.2573	4.5183	2.5784
H8	1.9112	2.4234	3.8008	4.5671	4.3136	3.1773	0.9887		2.2497	4.5055	5.6326	5.2685	3.5299
H9	2.1456	1.0821	2.1477	3.3871	3.8559	3.3924	2.6980	2.2497		2.4663	4.2807	4.9392	4.2767
H10	3.3830	2.1379	1.0832	2.1427	3.3810	3.8581	4.5818	4.5055	2.4663		2.4716	4.2767	4.9394
H11	3.8634	3.3858	2.1432	1.0814	2.1476	3.3852	5.2573	5.6326	4.2807	2.4716		2.4731	4.2872
H12	3.3845	3.8571	3.3789	2.1459	1.0833	2.1350	4.5183	5.2685	4.9392	4.2767	2.4731		2.4759
H13	2.1419	3.3860	3.8562	3.3932	2.1505	1.0814	2.5784	3.5299	4.2767	4.9394	4.2872	2.4759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.838	C1	C2	H9	119.744
C1	C6	C5	119.790	C1	C6	H13	119.027
C1	O7	H8	105.324	C2	C1	C6	119.735
C2	C1	O7	122.968	C2	C3	C4	120.523
C2	C3	H10	119.411	C3	C2	H9	120.418
C3	C4	C5	119.557	C3	C4	H11	120.256
C4	C3	H10	120.067	C4	C5	C6	120.556
C4	C5	H12	119.875	C5	C4	H11	120.187
C5	C6	H13	121.182	C6	C1	O7	117.297
C6	C5	H12	119.569

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/STO-3G

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	0.124
2	C	-0.100
3	C	-0.052
4	C	-0.077
5	C	-0.053
6	C	-0.084
7	O	-0.276
8	H	0.196
9	H	0.055
10	H	0.065
11	H	0.062
12	H	0.066
13	H	0.072

	x	y	z	Total
	-1.195	-0.299	0.000	1.232
CHELPG
AIM
ESP

	x	y	z
x	7.023	-0.343	0.000
y	-0.343	7.860	0.000
z	0.000	0.000	0.865

<r²>	185.000
(<r²>)^1/2	13.601

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)