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	hartrees
Energy at 0K	-307.095868
Energy at 298.15K	-307.102453
Nuclear repulsion energy	269.546196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3654	32.81
2	A'	3149	3106	5.11
3	A'	3142	3099	18.74
4	A'	3127	3084	18.96
5	A'	3119	3076	0.39
6	A'	3095	3052	16.36
7	A'	1624	1602	46.00
8	A'	1609	1587	31.93
9	A'	1500	1479	47.28
10	A'	1469	1449	28.91
11	A'	1380	1361	15.86
12	A'	1322	1304	18.70
13	A'	1278	1260	68.82
14	A'	1172	1156	137.74
15	A'	1161	1145	8.56
16	A'	1148	1133	3.75
17	A'	1072	1057	11.98
18	A'	1025	1011	4.17
19	A'	982	969	0.86
20	A'	812	801	15.74
21	A'	610	602	0.35
22	A'	519	511	0.90
23	A'	394	389	9.82
24	A"	939	926	0.08
25	A"	913	900	0.09
26	A"	845	834	4.53
27	A"	788	777	0.00
28	A"	732	722	51.20
29	A"	676	667	11.94
30	A"	499	492	7.48
31	A"	406	400	0.30
32	A"	383	377	111.22
33	A"	224	221	0.55

Atom	x (Å)	y (Å)
C1	0.000	0.948
C2	-1.212	0.234
C3	-1.195	-1.168
C4	0.020	-1.865
C5	1.225	-1.145
C6	1.224	0.254
O7	0.053	2.318
H8	-0.862	2.655
H9	-2.165	0.775
H10	-2.143	-1.714
H11	0.030	-2.958
H12	2.181	-1.677
H13	2.154	0.827

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4065	2.4296	2.8131	2.4248	1.4069	1.3714	1.9123	2.1722	3.4171	3.9063	3.4132	2.1578
C2	1.4065		1.4014	2.4338	2.7998	2.4356	2.4384	2.4462	1.0967	2.1586	3.4249	3.8941	3.4181
C3	2.4296	1.4014		1.4013	2.4204	2.8056	3.7026	3.8368	2.1718	1.0943	2.1695	3.4143	3.8985
C4	2.8131	2.4338	1.4013		1.4040	2.4370	4.1835	4.6053	3.4278	2.1689	1.0932	2.1689	3.4357
C5	2.4248	2.7998	2.4204	1.4040		1.3985	3.6558	4.3350	3.8965	3.4163	2.1724	1.0943	2.1799
C6	1.4069	2.4356	2.8056	2.4370	1.3985		2.3731	3.1804	3.4290	3.8998	3.4271	2.1557	1.0931
O7	1.3714	2.4384	3.7026	4.1835	3.6558	2.3731		0.9753	2.7023	4.5913	5.2766	4.5270	2.5764
H8	1.9123	2.4462	3.8368	4.6053	4.3350	3.1804	0.9753		2.2871	4.5524	5.6835	5.2943	3.5269
H9	2.1722	1.0967	2.1718	3.4278	3.8965	3.4290	2.7023	2.2871		2.4891	4.3311	4.9908	4.3201
H10	3.4171	2.1586	1.0943	2.1689	3.4163	3.8998	4.5913	4.5524	2.4891		2.5042	4.3245	4.9927
H11	3.9063	3.4249	2.1695	1.0932	2.1724	3.4271	5.2766	5.6835	4.3311	2.5042		2.5038	4.3412
H12	3.4132	3.8941	3.4143	2.1689	1.0943	2.1557	4.5270	5.2943	4.9908	4.3245	2.5038		2.5050
H13	2.1578	3.4181	3.8985	3.4357	2.1799	1.0931	2.5764	3.5269	4.3201	4.9927	4.3412	2.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.827	C1	C2	H9	119.887
C1	C6	C5	119.614	C1	C6	H13	118.807
C1	O7	H8	107.961	C2	C1	C6	119.933
C2	C1	O7	122.741	C2	C3	C4	120.544
C2	C3	H10	119.245	C3	C2	H9	120.285
C3	C4	C5	119.263	C3	C4	H11	120.347
C4	C3	H10	120.212	C4	C5	C6	120.820
C4	C5	H12	119.976	C5	C4	H11	120.390
C5	C6	H13	121.579	C6	C1	O7	117.326
C6	C5	H12	119.205

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: PBEPBE/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
1	C	0.300
2	C	-0.142
3	C	-0.106
4	C	-0.102
5	C	-0.106
6	C	-0.109
7	O	-0.524
8	H	0.314
9	H	0.083
10	H	0.097
11	H	0.093
12	H	0.098
13	H	0.104

	x	y	z	Total
	-1.308	0.220	0.000	1.326
CHELPG
AIM
ESP

	x	y	z
x	11.271	-0.282	0.000
y	-0.282	12.597	0.000
z	0.000	0.000	3.515

<r²>	187.656
(<r²>)^1/2	13.699

All results from a given calculation for C6H5OH (phenol)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅OH (phenol)