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	hartrees
Energy at 0K	-53.404879
Energy at 298.15K	-53.411593
Nuclear repulsion energy	137.023464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3589	28.96
2	A'	3193	3111	8.94
3	A'	3179	3098	36.15
4	A'	3162	3081	42.55
5	A'	3150	3069	1.52
6	A'	3136	3056	16.84
7	A'	1635	1593	26.52
8	A'	1618	1577	41.23
9	A'	1514	1475	41.56
10	A'	1481	1443	21.53
11	A'	1361	1326	22.63
12	A'	1351	1316	1.92
13	A'	1251	1219	28.40
14	A'	1195	1164	5.97
15	A'	1187	1157	1.79
16	A'	1159	1130	198.29
17	A'	1082	1055	24.12
18	A'	1030	1004	5.90
19	A'	1000	975	4.92
20	A'	803	783	25.22
21	A'	628	612	0.39
22	A'	525	511	2.40
23	A'	386	376	13.57
24	A"	1004	978	0.09
25	A"	982	957	0.05
26	A"	908	885	3.99
27	A"	849	827	0.13
28	A"	772	752	99.39
29	A"	683	666	11.77
30	A"	512	499	17.87
31	A"	423	412	0.44
32	A"	321	313	151.28
33	A"	230	224	0.37

Atom	x (Å)	y (Å)
C1	0.000	0.940
C2	-1.226	0.236
C3	-1.211	-1.179
C4	0.015	-1.883
C5	1.234	-1.161
C6	1.233	0.250
O7	0.066	2.352
H8	-0.826	2.754
H9	-2.173	0.776
H10	-2.154	-1.722
H11	0.022	-2.970
H12	2.182	-1.694
H13	2.157	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4142	2.4407	2.8228	2.4362	1.4131	1.4131	1.9932	2.1791	3.4245	3.9100	3.4204	2.1598
C2	1.4142		1.4149	2.4553	2.8288	2.4598	2.4792	2.5496	1.0898	2.1667	3.4402	3.9169	3.4335
C3	2.4407	1.4149		1.4133	2.4447	2.8317	3.7544	3.9516	2.1788	1.0882	2.1742	3.4320	3.9174
C4	2.8228	2.4553	1.4133		1.4168	2.4567	4.2346	4.7122	3.4430	2.1744	1.0873	2.1757	3.4504
C5	2.4362	2.8288	2.4447	1.4168		1.4111	3.7013	4.4234	3.9186	3.4337	2.1776	1.0881	2.1873
C6	1.4131	2.4598	2.8317	2.4567	1.4111		2.4038	3.2418	3.4466	3.9198	3.4407	2.1634	1.0860
O7	1.4131	2.4792	3.7544	4.2346	3.7013	2.4038		0.9787	2.7377	4.6394	5.3217	4.5656	2.5904
H8	1.9932	2.5496	3.9516	4.7122	4.4234	3.2418	0.9787		2.3927	4.6688	5.7862	5.3696	3.5537
H9	2.1791	1.0898	2.1788	3.4430	3.9186	3.4466	2.7377	2.3927		2.4984	4.3415	5.0067	4.3298
H10	3.4245	2.1667	1.0882	2.1744	3.4337	3.9198	4.6394	4.6688	2.4984		2.5080	4.3361	5.0055
H11	3.9100	3.4402	2.1742	1.0873	2.1776	3.4407	5.3217	5.7862	4.3415	2.5080		2.5091	4.3518
H12	3.4204	3.9169	3.4320	2.1757	1.0881	2.1634	4.5656	5.3696	5.0067	4.3361	2.5091		2.5163
H13	2.1598	3.4335	3.9174	3.4504	2.1873	1.0860	2.5904	3.5537	4.3298	5.0055	4.3518	2.5163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.241	C1	C2	H9	120.425
C1	C6	C5	119.221	C1	C6	H13	119.013
C1	O7	H8	111.595	C2	C1	C6	120.926
C2	C1	O7	122.535	C2	C3	C4	120.485
C2	C3	H10	119.331	C3	C2	H9	120.334
C3	C4	C5	119.499	C3	C4	H11	120.238
C4	C3	H10	120.184	C4	C5	C6	120.629
C4	C5	H12	120.020	C5	C4	H11	120.263
C5	C6	H13	121.766	C6	C1	O7	116.539
C6	C5	H12	119.352

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYP/CEP-121G

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	0.124
2	C	-0.247
3	C	-0.086
4	C	-0.202
5	C	-0.085
6	C	-0.252
7	O	-0.368
8	H	0.350
9	H	0.145
10	H	0.149
11	H	0.151
12	H	0.150
13	H	0.171

	x	y	z	Total
	-1.593	-0.407	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	11.753	-0.301	-0.000
y	-0.301	12.985	-0.001
z	-0.000	-0.001	4.646

<r²>	154.182
(<r²>)^1/2	12.417

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)