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	hartrees
Energy at 0K	-307.133683
Energy at 298.15K	-307.140442
Nuclear repulsion energy	271.557799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3624	47.96
2	A'	3244	3085	5.96
3	A'	3237	3079	19.40
4	A'	3223	3065	19.37
5	A'	3214	3057	0.14
6	A'	3191	3035	16.05
7	A'	1696	1613	50.96
8	A'	1682	1599	37.26
9	A'	1563	1486	59.58
10	A'	1529	1454	32.19
11	A'	1405	1337	27.57
12	A'	1377	1309	17.39
13	A'	1330	1265	78.60
14	A'	1221	1161	140.46
15	A'	1205	1145	5.30
16	A'	1189	1131	5.22
17	A'	1112	1057	11.71
18	A'	1063	1011	4.54
19	A'	1019	969	0.69
20	A'	843	801	16.92
21	A'	632	601	0.36
22	A'	537	510	0.98
23	A'	408	388	10.62
24	A"	987	939	0.19
25	A"	960	913	0.10
26	A"	890	847	7.10
27	A"	828	787	0.01
28	A"	767	729	63.50
29	A"	704	669	14.28
30	A"	520	494	7.72
31	A"	422	402	0.18
32	A"	369	351	126.29
33	A"	234	223	0.84

Atom	x (Å)	y (Å)
C1	0.000	0.937
C2	-1.202	0.234
C3	-1.186	-1.158
C4	0.020	-1.851
C5	1.216	-1.136
C6	1.215	0.253
O7	0.053	2.300
H8	-0.852	2.641
H9	-2.147	0.774
H10	-2.125	-1.703
H11	0.028	-2.936
H12	2.163	-1.669
H13	2.136	0.824

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3928	2.4076	2.7878	2.4038	1.3941	1.3639	1.9050	2.1527	3.3890	3.8732	3.3863	2.1388
C2	1.3928		1.3924	2.4164	2.7797	2.4169	2.4173	2.4323	1.0879	2.1455	3.4005	3.8657	3.3899
C3	2.4076	1.3924		1.3899	2.4018	2.7841	3.6734	3.8139	2.1584	1.0859	2.1526	3.3870	3.8680
C4	2.7878	2.4164	1.3899		1.3934	2.4190	4.1507	4.5754	3.4034	2.1498	1.0854	2.1509	3.4105
C5	2.4038	2.7797	2.4018	1.3934		1.3891	3.6280	4.3065	3.8676	3.3889	2.1562	1.0860	2.1654
C6	1.3941	2.4169	2.7841	2.4190	1.3891		2.3541	3.1583	3.4013	3.8700	3.4021	2.1424	1.0841
O7	1.3639	2.4173	3.6734	4.1507	3.6280	2.3541		0.9668	2.6766	4.5570	5.2360	4.4946	2.5531
H8	1.9050	2.4323	3.8139	4.5754	4.3065	3.1583	0.9668		2.2715	4.5266	5.6460	5.2593	3.4970
H9	2.1527	1.0879	2.1584	3.4034	3.8676	3.4013	2.6766	2.2715		2.4774	4.3008	4.9536	4.2827
H10	3.3890	2.1455	1.0859	2.1498	3.3889	3.8700	4.5570	4.5266	2.4774		2.4814	4.2880	4.9538
H11	3.8732	3.4005	2.1526	1.0854	2.1562	3.4021	5.2360	5.6460	4.3008	2.4814		2.4824	4.3103
H12	3.3863	3.8657	3.3870	2.1509	1.0860	2.1424	4.4946	5.2593	4.9536	4.2880	2.4824		2.4927
H13	2.1388	3.3899	3.8680	3.4105	2.1654	1.0841	2.5531	3.4970	4.2827	4.9538	4.3103	2.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.629	C1	C2	H9	119.898
C1	C6	C5	119.470	C1	C6	H13	118.791
C1	O7	H8	108.436	C2	C1	C6	120.278
C2	C1	O7	122.532	C2	C3	C4	120.561
C2	C3	H10	119.411	C3	C2	H9	120.473
C3	C4	C5	119.294	C3	C4	H11	120.329
C4	C3	H10	120.028	C4	C5	C6	120.768
C4	C5	H12	119.827	C5	C4	H11	120.377
C5	C6	H13	121.739	C6	C1	O7	117.190
C6	C5	H12	119.406

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HSEh1PBE/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	0.346
2	C	-0.233
3	C	-0.169
4	C	-0.174
5	C	-0.170
6	C	-0.195
7	O	-0.653
8	H	0.422
9	H	0.154
10	H	0.166
11	H	0.163
12	H	0.167
13	H	0.177

	x	y	z	Total
	-1.372	0.060	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	10.824	-0.249	0.000
y	-0.249	11.953	0.000
z	0.000	0.000	3.416

<r²>	185.201
(<r²>)^1/2	13.609

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)