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	hartrees
Energy at 0K	-305.674121
Energy at 298.15K	-305.681254
Nuclear repulsion energy	273.840034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4169	3795	98.57
2	A'	3353	3052	6.06
3	A'	3345	3046	20.95
4	A'	3330	3032	20.86
5	A'	3319	3022	0.13
6	A'	3303	3007	13.63
7	A'	1785	1625	62.44
8	A'	1776	1616	58.82
9	A'	1655	1507	70.96
10	A'	1622	1476	23.54
11	A'	1485	1352	28.77
12	A'	1385	1261	117.61
13	A'	1358	1237	61.15
14	A'	1282	1167	76.86
15	A'	1275	1161	0.22
16	A'	1175	1070	23.04
17	A'	1166	1061	11.99
18	A'	1114	1014	3.69
19	A'	1080	984	4.93
20	A'	886	807	19.26
21	A'	676	615	0.32
22	A'	573	521	2.46
23	A'	440	401	10.07
24	A"	1108	1009	0.45
25	A"	1092	994	0.01
26	A"	999	909	10.49
27	A"	922	839	0.02
28	A"	847	771	77.44
29	A"	757	689	28.00
30	A"	564	513	13.85
31	A"	458	417	0.41
32	A"	322	293	108.88
33	A"	252	230	3.75

Atom	x (Å)	y (Å)
C1	0.000	0.932
C2	-1.192	0.233
C3	-1.175	-1.151
C4	0.020	-1.840
C5	1.207	-1.128
C6	1.205	0.251
O7	0.046	2.281
H8	-0.818	2.650
H9	-2.128	0.762
H10	-2.105	-1.687
H11	0.029	-2.912
H12	2.145	-1.651
H13	2.121	0.809

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3823	2.3919	2.7726	2.3878	1.3847	1.3493	1.9027	2.1345	3.3603	3.8449	3.3574	2.1241
C2	1.3823		1.3835	2.4010	2.7582	2.3975	2.3935	2.4464	1.0749	2.1253	3.3737	3.8315	3.3625
C3	2.3919	1.3835		1.3796	2.3827	2.7626	3.6426	3.8177	2.1367	1.0733	2.1339	3.3574	3.8346
C4	2.7726	2.4010	1.3796		1.3849	2.4037	4.1211	4.5679	3.3737	2.1306	1.0723	2.1333	3.3812
C5	2.3878	2.7582	2.3827	1.3849		1.3785	3.6010	4.2867	3.8331	3.3595	2.1385	1.0734	2.1414
C6	1.3847	2.3975	2.7626	2.4037	1.3785		2.3377	3.1388	3.3719	3.8358	3.3748	2.1209	1.0722
O7	1.3493	2.3935	3.6426	4.1211	3.6010	2.3377		0.9400	2.6519	4.5133	5.1933	4.4566	2.5434
H8	1.9027	2.4464	3.8177	4.5679	4.2867	3.1388	0.9400		2.2978	4.5237	5.6267	5.2227	3.4678
H9	2.1345	1.0749	2.1367	3.3737	3.8331	3.3719	2.6519	2.2978		2.4485	4.2605	4.9065	4.2485
H10	3.3603	2.1253	1.0733	2.1306	3.3595	3.8358	4.5133	4.5237	2.4485		2.4614	4.2501	4.9079
H11	3.8449	3.3737	2.1339	1.0723	2.1385	3.3748	5.1933	5.6267	4.2605	2.4614		2.4632	4.2690
H12	3.3574	3.8315	3.3574	2.1333	1.0734	2.1209	4.4566	5.2227	4.9065	4.2501	2.4632		2.4601
H13	2.1241	3.3625	3.8346	3.3812	2.1414	1.0722	2.5434	3.4678	4.2485	4.9079	4.2690	2.4601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.719	C1	C2	H9	120.084
C1	C6	C5	119.572	C1	C6	H13	119.123
C1	O7	H8	111.174	C2	C1	C6	120.097
C2	C1	O7	122.374	C2	C3	C4	120.674
C2	C3	H10	119.247	C3	C2	H9	120.197
C3	C4	C5	119.062	C3	C4	H11	120.479
C4	C3	H10	120.079	C4	C5	C6	120.876
C4	C5	H12	119.877	C5	C4	H11	120.459
C5	C6	H13	121.305	C6	C1	O7	117.529
C6	C5	H12	119.247

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/aug-cc-pVTZ

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	0.907
2	C	-0.751
3	C	-0.318
4	C	-0.538
5	C	-0.261
6	C	-1.018
7	O	-0.736
8	H	0.107
9	H	0.674
10	H	0.310
11	H	0.561
12	H	0.353
13	H	0.710

	x	y	z	Total
	-1.316	-0.108	0.000	1.320
CHELPG
AIM
ESP

	x	y	z
x	11.839	-0.174	0.000
y	-0.174	12.702	0.000
z	0.000	0.000	6.821

<r²>	183.626
(<r²>)^1/2	13.551

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)