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	hartrees
Energy at 0K	-307.464871
Energy at 298.15K	-307.471597
Nuclear repulsion energy	270.730868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3603	37.83
2	A'	3218	3090	6.44
3	A'	3210	3083	25.88
4	A'	3195	3068	24.70
5	A'	3186	3060	0.05
6	A'	3165	3040	17.45
7	A'	1670	1604	39.48
8	A'	1657	1591	38.84
9	A'	1551	1490	46.44
10	A'	1521	1461	30.17
11	A'	1386	1331	39.95
12	A'	1368	1313	2.49
13	A'	1305	1254	78.09
14	A'	1213	1164	144.09
15	A'	1202	1155	4.39
16	A'	1188	1141	7.97
17	A'	1104	1060	11.08
18	A'	1053	1011	3.50
19	A'	1015	975	1.50
20	A'	833	800	17.99
21	A'	633	608	0.29
22	A'	536	515	1.32
23	A'	407	390	10.04
24	A"	980	941	0.20
25	A"	952	914	0.09
26	A"	885	850	5.69
27	A"	824	791	0.01
28	A"	763	732	55.14
29	A"	700	672	10.52
30	A"	518	498	6.06
31	A"	422	406	0.19
32	A"	361	346	123.11
33	A"	234	225	0.59

Atom	x (Å)	y (Å)
C1	0.000	0.941
C2	-1.206	0.233
C3	-1.189	-1.163
C4	0.020	-1.857
C5	1.221	-1.140
C6	1.218	0.253
O7	0.052	2.309
H8	-0.854	2.657
H9	-2.153	0.771
H10	-2.131	-1.706
H11	0.030	-2.943
H12	2.170	-1.670
H13	2.142	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3987	2.4173	2.7987	2.4129	1.3994	1.3691	1.9166	2.1594	3.3984	3.8847	3.3949	2.1456
C2	1.3987		1.3960	2.4234	2.7881	2.4243	2.4278	2.4500	1.0890	2.1480	3.4080	3.8750	3.3998
C3	2.4173	1.3960		1.3950	2.4103	2.7931	3.6877	3.8351	2.1606	1.0869	2.1578	3.3973	3.8785
C4	2.7987	2.4234	1.3950		1.3982	2.4263	4.1669	4.5985	3.4104	2.1570	1.0860	2.1575	3.4181
C5	2.4129	2.7881	2.4103	1.3982		1.3927	3.6422	4.3269	3.8770	3.3993	2.1609	1.0869	2.1681
C6	1.3994	2.4243	2.7931	2.4263	1.3927		2.3646	3.1741	3.4105	3.8800	3.4098	2.1450	1.0856
O7	1.3691	2.4278	3.6877	4.1669	3.6422	2.3646		0.9697	2.6881	4.5702	5.2528	4.5079	2.5657
H8	1.9166	2.4500	3.8351	4.5985	4.3269	3.1741	0.9697		2.2904	4.5462	5.6698	5.2786	3.5132
H9	2.1594	1.0890	2.1606	3.4104	3.8770	3.4105	2.6881	2.2904		2.4768	4.3080	4.9640	4.2953
H10	3.3984	2.1480	1.0869	2.1570	3.3993	3.8800	4.5702	4.5462	2.4768		2.4903	4.3011	4.9653
H11	3.8847	3.4080	2.1578	1.0860	2.1609	3.4098	5.2528	5.6698	4.3080	2.4903		2.4902	4.3177
H12	3.3949	3.8750	3.3973	2.1575	1.0869	2.1450	4.5079	5.2786	4.9640	4.3011	2.4902		2.4923
H13	2.1456	3.3998	3.8785	3.4181	2.1681	1.0856	2.5657	3.5132	4.2953	4.9653	4.3177	2.4923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.755	C1	C2	H9	119.950
C1	C6	C5	119.577	C1	C6	H13	118.869
C1	O7	H8	108.859	C2	C1	C6	120.089
C2	C1	O7	122.592	C2	C3	C4	120.525
C2	C3	H10	119.275	C3	C2	H9	120.295
C3	C4	C5	119.287	C3	C4	H11	120.342
C4	C3	H10	120.200	C4	C5	C6	120.766
C4	C5	H12	119.969	C5	C4	H11	120.370
C5	C6	H13	121.553	C6	C1	O7	117.319
C6	C5	H12	119.265

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYP/6-31G*

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	ESP
1	C	0.350	0.386
2	C	-0.195	-0.333
3	C	-0.133	-0.041
4	C	-0.135	-0.212
5	C	-0.134	-0.091
6	C	-0.158	-0.254
7	O	-0.643	-0.556
8	H	0.406	0.408
9	H	0.117	0.146
10	H	0.130	0.118
11	H	0.126	0.136
12	H	0.131	0.127
13	H	0.139	0.166

	x	y	z	Total
	-1.354	0.031	0.000	1.355
CHELPG
AIM
ESP	-1.361	0.017	0.000	1.361

	x	y	z
x	10.922	-0.260	0.000
y	-0.260	12.076	-0.001
z	0.000	-0.001	3.385

<r²>	186.373
(<r²>)^1/2	13.652

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)