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	hartrees
Energy at 0K	-303.860102
Energy at 298.15K	-303.867345
Nuclear repulsion energy	272.686210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3915	3533	53.22
2	A'	3402	3070	2.50
3	A'	3385	3055	15.38
4	A'	3367	3039	20.87
5	A'	3358	3031	0.73
6	A'	3344	3018	9.45
7	A'	1784	1610	46.61
8	A'	1761	1590	31.95
9	A'	1677	1514	38.19
10	A'	1638	1479	26.15
11	A'	1520	1372	23.51
12	A'	1398	1262	3.40
13	A'	1365	1232	62.69
14	A'	1319	1191	11.35
15	A'	1296	1170	123.64
16	A'	1227	1107	77.62
17	A'	1179	1064	31.87
18	A'	1132	1022	0.11
19	A'	1104	996	9.72
20	A'	889	802	27.58
21	A'	710	641	0.21
22	A'	590	533	2.50
23	A'	427	385	13.47
24	A"	1186	1070	3.76
25	A"	1156	1044	0.01
26	A"	1073	968	26.93
27	A"	978	883	0.09
28	A"	894	807	99.04
29	A"	808	729	41.28
30	A"	588	531	7.13
31	A"	483	436	0.05
32	A"	316	285	187.39
33	A"	266	240	8.09

Atom	x (Å)	y (Å)
C1	0.000	0.928
C2	-1.193	0.230
C3	-1.183	-1.155
C4	0.012	-1.847
C5	1.205	-1.139
C6	1.202	0.241
O7	0.064	2.304
H8	-0.806	2.720
H9	-2.126	0.759
H10	-2.113	-1.688
H11	0.019	-2.918
H12	2.140	-1.664
H13	2.111	0.804

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3818	2.3957	2.7755	2.3928	1.3850	1.3770	1.9647	2.1332	3.3631	3.8468	3.3614	2.1148
C2	1.3818		1.3850	2.4015	2.7610	2.3946	2.4246	2.5200	1.0733	2.1277	3.3735	3.8331	3.3532
C3	2.3957	1.3850		1.3815	2.3884	2.7633	3.6766	3.8934	2.1336	1.0721	2.1341	3.3618	3.8328
C4	2.7755	2.4015	1.3815		1.3873	2.4028	4.1513	4.6401	3.3714	2.1317	1.0713	2.1354	3.3815
C5	2.3928	2.7610	2.3884	1.3873		1.3792	3.6268	4.3515	3.8343	3.3637	2.1390	1.0721	2.1438
C6	1.3850	2.3946	2.7633	2.4028	1.3792		2.3564	3.1906	3.3687	3.8354	3.3733	2.1228	1.0697
O7	1.3770	2.4246	3.6766	4.1513	3.6268	2.3564		0.9642	2.6805	4.5469	5.2224	4.4780	2.5377
H8	1.9647	2.5200	3.8934	4.6401	4.3515	3.1906	0.9642		2.3647	4.5981	5.6986	5.2818	3.4898
H9	2.1332	1.0733	2.1336	3.3714	3.8343	3.3687	2.6805	2.3647		2.4468	4.2572	4.9063	4.2379
H10	3.3631	2.1277	1.0721	2.1317	3.3637	3.8354	4.5469	4.5981	2.4468		2.4616	4.2533	4.9048
H11	3.8468	3.3735	2.1341	1.0713	2.1390	3.3733	5.2224	5.6986	4.2572	2.4616		2.4644	4.2704
H12	3.3614	3.8331	3.3618	2.1354	1.0721	2.1228	4.4780	5.2818	4.9063	4.2533	2.4644		2.4683
H13	2.1148	3.3532	3.8328	3.3815	2.1438	1.0697	2.5377	3.4898	4.2379	4.9048	4.2704	2.4683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.959	C1	C2	H9	120.142
C1	C6	C5	119.912	C1	C6	H13	118.417
C1	O7	H8	112.928	C2	C1	C6	119.874
C2	C1	O7	123.010	C2	C3	C4	120.462
C2	C3	H10	119.429	C3	C2	H9	119.899
C3	C4	C5	119.222	C3	C4	H11	120.409
C4	C3	H10	120.109	C4	C5	C6	120.571
C4	C5	H12	119.965	C5	C4	H11	120.369
C5	C6	H13	121.671	C6	C1	O7	117.116
C6	C5	H12	119.464

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/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	0.379
2	C	-0.288
3	C	-0.223
4	C	-0.260
5	C	-0.224
6	C	-0.255
7	O	-0.745
8	H	0.393
9	H	0.232
10	H	0.244
11	H	0.239
12	H	0.245
13	H	0.263

	x	y	z	Total
	-1.586	-0.382	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	9.802	-0.297	0.000
y	-0.297	10.625	0.000
z	0.000	0.000	2.204

<r²>	185.015
(<r²>)^1/2	13.602

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)