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	hartrees
Energy at 0K	-307.131516
Energy at 298.15K	-307.138193
HF Energy	-306.820930
Nuclear repulsion energy	270.828574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3576	45.43
2	A'	3245	3080	5.69
3	A'	3238	3073	21.32
4	A'	3223	3059	21.01
5	A'	3215	3052	0.07
6	A'	3193	3031	15.25
7	A'	1680	1595	35.75
8	A'	1668	1583	40.83
9	A'	1560	1481	48.26
10	A'	1529	1451	30.91
11	A'	1402	1330	33.48
12	A'	1384	1314	8.28
13	A'	1312	1246	70.34
14	A'	1223	1161	149.19
15	A'	1213	1151	3.92
16	A'	1200	1139	8.34
17	A'	1111	1055	11.29
18	A'	1059	1005	3.87
19	A'	1020	969	1.27
20	A'	836	793	18.23
21	A'	634	602	0.29
22	A'	537	509	1.24
23	A'	406	386	10.31
24	A"	949	901	0.00
25	A"	934	886	0.20
26	A"	867	823	3.56
27	A"	819	777	0.02
28	A"	750	712	73.77
29	A"	662	628	1.58
30	A"	511	485	6.95
31	A"	418	397	0.33
32	A"	352	334	126.99
33	A"	233	221	0.65

Atom	x (Å)	y (Å)
C1	0.000	0.938
C2	-1.206	0.234
C3	-1.190	-1.162
C4	0.018	-1.857
C5	1.219	-1.141
C6	1.217	0.252
O7	0.056	2.310
H8	-0.850	2.658
H9	-2.149	0.775
H10	-2.129	-1.706
H11	0.027	-2.941
H12	2.164	-1.673
H13	2.138	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3964	2.4142	2.7951	2.4104	1.3977	1.3727	1.9179	2.1549	3.3946	3.8795	3.3918	2.1411
C2	1.3964		1.3965	2.4230	2.7875	2.4233	2.4290	2.4496	1.0868	2.1484	3.4060	3.8724	3.3951
C3	2.4142	1.3965		1.3937	2.4087	2.7918	3.6888	3.8351	2.1613	1.0848	2.1550	3.3928	3.8746
C4	2.7951	2.4230	1.3937		1.3973	2.4255	4.1668	4.5972	3.4090	2.1524	1.0843	2.1536	3.4160
C5	2.4104	2.7875	2.4087	1.3973		1.3930	3.6419	4.3256	3.8743	3.3946	2.1588	1.0849	2.1681
C6	1.3977	2.4233	2.7918	2.4255	1.3930		2.3635	3.1720	3.4065	3.8766	3.4076	2.1452	1.0830
O7	1.3727	2.4290	3.6888	4.1668	3.6419	2.3635		0.9698	2.6862	4.5714	5.2511	4.5069	2.5591
H8	1.9179	2.4496	3.8351	4.5972	4.3256	3.1720	0.9698		2.2877	4.5473	5.6670	5.2764	3.5064
H9	2.1549	1.0868	2.1613	3.4090	3.8743	3.4065	2.6862	2.2877		2.4807	4.3057	4.9592	4.2869
H10	3.3946	2.1484	1.0848	2.1524	3.3946	3.8766	4.5714	4.5473	2.4807		2.4841	4.2930	4.9594
H11	3.8795	3.4060	2.1550	1.0843	2.1588	3.4076	5.2511	5.6670	4.3057	2.4841		2.4853	4.3151
H12	3.3918	3.8724	3.3928	2.1536	1.0849	2.1452	4.5069	5.2764	4.9592	4.2930	2.4853		2.4956
H13	2.1411	3.3951	3.8746	3.4160	2.1681	1.0830	2.5591	3.5064	4.2869	4.9594	4.3151	2.4956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.630	C1	C2	H9	119.891
C1	C6	C5	119.480	C1	C6	H13	118.783
C1	O7	H8	108.695	C2	C1	C6	120.291
C2	C1	O7	122.607	C2	C3	C4	120.542
C2	C3	H10	119.422	C3	C2	H9	120.480
C3	C4	C5	119.314	C3	C4	H11	120.319
C4	C3	H10	120.036	C4	C5	C6	120.743
C4	C5	H12	119.841	C5	C4	H11	120.367
C5	C6	H13	121.737	C6	C1	O7	117.102
C6	C5	H12	119.415

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B2PLYP/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	0.374
2	C	-0.231
3	C	-0.156
4	C	-0.172
5	C	-0.157
6	C	-0.193
7	O	-0.696
8	H	0.427
9	H	0.149
10	H	0.162
11	H	0.158
12	H	0.163
13	H	0.173

	x	y	z
x	10.804	-0.249	0.000
y	-0.249	11.918	0.000
z	0.000	0.000	3.358

<r²>	186.378
(<r²>)^1/2	13.652

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)