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	hartrees
Energy at 0K	-307.347910
Energy at 298.15K	-307.354640
Nuclear repulsion energy	271.178078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3626	44.97
2	A'	3229	3089	5.45
3	A'	3221	3082	22.45
4	A'	3206	3067	22.23
5	A'	3198	3060	0.11
6	A'	3176	3039	16.70
7	A'	1683	1610	47.40
8	A'	1669	1596	36.72
9	A'	1555	1487	54.96
10	A'	1522	1456	31.61
11	A'	1397	1337	28.52
12	A'	1373	1313	14.45
13	A'	1319	1262	77.30
14	A'	1215	1162	143.21
15	A'	1202	1150	4.98
16	A'	1188	1136	5.80
17	A'	1107	1059	12.08
18	A'	1057	1012	4.50
19	A'	1014	970	0.82
20	A'	837	801	17.21
21	A'	629	602	0.35
22	A'	534	511	1.06
23	A'	406	389	10.52
24	A"	981	939	0.19
25	A"	954	913	0.10
26	A"	885	847	6.94
27	A"	823	787	0.01
28	A"	762	729	62.81
29	A"	700	669	14.26
30	A"	517	495	7.92
31	A"	420	402	0.20
32	A"	367	351	125.82
33	A"	233	223	0.77

Atom	x (Å)	y (Å)
C1	0.000	0.942
C2	-1.204	0.233
C3	-1.187	-1.161
C4	0.021	-1.855
C5	1.219	-1.138
C6	1.216	0.253
O7	0.051	2.304
H8	-0.853	2.650
H9	-2.152	0.769
H10	-2.129	-1.704
H11	0.030	-2.941
H12	2.168	-1.667
H13	2.141	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3972	2.4147	2.7964	2.4102	1.3977	1.3630	1.9090	2.1589	3.3959	3.8827	3.3923	2.1441
C2	1.3972		1.3939	2.4202	2.7834	2.4203	2.4216	2.4424	1.0893	2.1461	3.4052	3.8707	3.3964
C3	2.4147	1.3939		1.3929	2.4059	2.7884	3.6794	3.8254	2.1581	1.0872	2.1563	3.3934	3.8742
C4	2.7964	2.4202	1.3929		1.3960	2.4230	4.1585	4.5883	3.4068	2.1553	1.0863	2.1557	3.4148
C5	2.4102	2.7834	2.4059	1.3960		1.3907	3.6342	4.3169	3.8728	3.3954	2.1595	1.0872	2.1662
C6	1.3977	2.4203	2.7884	2.4230	1.3907		2.3587	3.1662	3.4076	3.8756	3.4069	2.1431	1.0859
O7	1.3630	2.4216	3.6794	4.1585	3.6342	2.3587		0.9677	2.6848	4.5622	5.2446	4.5000	2.5615
H8	1.9090	2.4424	3.8254	4.5883	4.3169	3.1662	0.9677		2.2857	4.5368	5.6599	5.2689	3.5071
H9	2.1589	1.0893	2.1581	3.4068	3.8728	3.4076	2.6848	2.2857		2.4732	4.3044	4.9600	4.2932
H10	3.3959	2.1461	1.0872	2.1553	3.3954	3.8756	4.5622	4.5368	2.4732		2.4887	4.2977	4.9613
H11	3.8827	3.4052	2.1563	1.0863	2.1595	3.4069	5.2446	5.6599	4.3044	2.4887		2.4888	4.3147
H12	3.3923	3.8707	3.3934	2.1557	1.0872	2.1431	4.5000	5.2689	4.9600	4.2977	2.4888		2.4897
H13	2.1441	3.3964	3.8742	3.4148	2.1662	1.0859	2.5615	3.5071	4.2932	4.9613	4.3147	2.4897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.799	C1	C2	H9	119.997
C1	C6	C5	119.628	C1	C6	H13	118.846
C1	O7	H8	108.804	C2	C1	C6	119.983
C2	C1	O7	122.639	C2	C3	C4	120.558
C2	C3	H10	119.252	C3	C2	H9	120.205
C3	C4	C5	119.236	C3	C4	H11	120.364
C4	C3	H10	120.190	C4	C5	C6	120.796
C4	C5	H12	119.966	C5	C4	H11	120.399
C5	C6	H13	121.527	C6	C1	O7	117.378
C6	C5	H12	119.238

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3PW91/6-31G*

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	0.348	0.396
2	C	-0.230	-0.357
3	C	-0.167	-0.059
4	C	-0.170	-0.230
5	C	-0.168	-0.098
6	C	-0.193	-0.262
7	O	-0.652	-0.557
8	H	0.420	0.416
9	H	0.151	0.159
10	H	0.163	0.131
11	H	0.159	0.148
12	H	0.164	0.137
13	H	0.174	0.177

	x	y	z	Total
	-1.371	0.063	0.000	1.373
CHELPG
AIM
ESP	-1.299	0.144	0.000	1.306

	x	y	z
x	10.889	-0.258	0.000
y	-0.258	12.043	-0.001
z	0.000	-0.001	3.419

<r²>	185.620
(<r²>)^1/2	13.624

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)