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	hartrees
Energy at 0K	-307.580954
Energy at 298.15K	-307.587720
Nuclear repulsion energy	271.792921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3709	61.25
2	A'	3194	3088	4.99
3	A'	3187	3082	14.14
4	A'	3173	3068	15.69
5	A'	3164	3060	0.15
6	A'	3147	3043	12.93
7	A'	1645	1591	36.51
8	A'	1635	1581	48.45
9	A'	1530	1480	53.09
10	A'	1503	1454	22.86
11	A'	1372	1327	24.83
12	A'	1347	1302	6.72
13	A'	1275	1233	88.42
14	A'	1193	1154	18.98
15	A'	1191	1152	104.16
16	A'	1177	1139	34.82
17	A'	1095	1059	13.21
18	A'	1044	1009	6.38
19	A'	995	962	0.36
20	A'	824	797	19.42
21	A'	632	611	0.34
22	A'	537	519	2.07
23	A'	407	394	9.55
24	A"	1003	970	0.11
25	A"	983	951	0.03
26	A"	901	872	5.54
27	A"	831	804	0.00
28	A"	765	739	67.13
29	A"	688	666	17.19
30	A"	516	499	13.29
31	A"	421	408	0.45
32	A"	354	343	98.54
33	A"	229	221	0.81

Atom	x (Å)	y (Å)
C1	0.000	0.936
C2	-1.201	0.231
C3	-1.183	-1.159
C4	0.021	-1.851
C5	1.215	-1.136
C6	1.213	0.252
O7	0.048	2.302
H8	-0.844	2.661
H9	-2.143	0.766
H10	-2.121	-1.700
H11	0.031	-2.932
H12	2.161	-1.663
H13	2.135	0.817

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3925	2.4064	2.7875	2.4019	1.3927	1.3664	1.9200	2.1502	3.3834	3.8685	3.3795	2.1383
C2	1.3925		1.3903	2.4144	2.7758	2.4139	2.4183	2.4559	1.0841	2.1391	3.3946	3.8580	3.3868
C3	2.4064	1.3903		1.3893	2.3988	2.7810	3.6736	3.8351	2.1516	1.0822	2.1491	3.3816	3.8622
C4	2.7875	2.4144	1.3893		1.3921	2.4174	4.1530	4.5942	3.3968	2.1472	1.0811	2.1476	3.4039
C5	2.4019	2.7758	2.3988	1.3921		1.3875	3.6300	4.3189	3.8599	3.3834	2.1519	1.0823	2.1582
C6	1.3927	2.4139	2.7810	2.4174	1.3875		2.3575	3.1675	3.3957	3.8632	3.3965	2.1362	1.0812
O7	1.3664	2.4183	3.6736	4.1530	3.6300	2.3575		0.9618	2.6761	4.5520	5.2340	4.4919	2.5610
H8	1.9200	2.4559	3.8351	4.5942	4.3189	3.1675	0.9618		2.2974	4.5441	5.6611	5.2648	3.5034
H9	2.1502	1.0841	2.1516	3.3968	3.8599	3.3957	2.6761	2.2974		2.4667	4.2905	4.9421	4.2787
H10	3.3834	2.1391	1.0822	2.1472	3.3834	3.8632	4.5520	4.5441	2.4667		2.4794	4.2814	4.9443
H11	3.8685	3.3946	2.1491	1.0811	2.1519	3.3965	5.2340	5.6611	4.2905	2.4794		2.4793	4.2991
H12	3.3795	3.8580	3.3816	2.1476	1.0823	2.1362	4.4919	5.2648	4.9421	4.2814	2.4793		2.4795
H13	2.1383	3.3868	3.8622	3.4039	2.1582	1.0812	2.5610	3.5034	4.2787	4.9443	4.2991	2.4795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.707	C1	C2	H9	119.983
C1	C6	C5	119.518	C1	C6	H13	119.079
C1	O7	H8	109.895	C2	C1	C6	120.152
C2	C1	O7	122.453	C2	C3	C4	120.592
C2	C3	H10	119.282	C3	C2	H9	120.310
C3	C4	C5	119.187	C3	C4	H11	120.395
C4	C3	H10	120.126	C4	C5	C6	120.845
C4	C5	H12	119.924	C5	C4	H11	120.418
C5	C6	H13	121.404	C6	C1	O7	117.396
C6	C5	H12	119.232

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.523
2	C	-0.343
3	C	0.078
4	C	-0.350
5	C	0.119
6	C	-0.243
7	O	-0.681
8	H	0.253
9	H	0.114
10	H	0.129
11	H	0.131
12	H	0.129
13	H	0.140

	x	y	z	Total
	-1.284	-0.030	0.000	1.284
CHELPG
AIM
ESP

	x	y	z
x	12.398	-0.200	0.000
y	-0.200	13.739	0.000
z	0.000	0.000	6.865

<r²>	185.988
(<r²>)^1/2	13.638

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅OH (phenol)