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	hartrees
Energy at 0K	-305.393031
Energy at 298.15K	-305.399764
Nuclear repulsion energy	268.474466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3371	13.33
2	A'	3161	3132	2.46
3	A'	3150	3121	13.29
4	A'	3132	3104	15.55
5	A'	3124	3096	0.03
6	A'	3103	3074	11.87
7	A'	1604	1590	33.00
8	A'	1576	1562	27.32
9	A'	1510	1496	21.62
10	A'	1474	1460	31.71
11	A'	1371	1358	27.46
12	A'	1341	1329	5.14
13	A'	1281	1270	20.96
14	A'	1199	1188	2.02
15	A'	1191	1180	0.98
16	A'	1158	1147	184.75
17	A'	1077	1067	26.24
18	A'	1027	1018	2.87
19	A'	1005	996	4.84
20	A'	810	802	19.28
21	A'	633	628	0.30
22	A'	531	527	1.07
23	A'	381	378	11.51
24	A"	979	970	1.45
25	A"	954	945	0.03
26	A"	890	882	15.14
27	A"	815	807	0.22
28	A"	765	758	46.95
29	A"	703	696	51.80
30	A"	512	508	11.15
31	A"	422	418	1.58
32	A"	392	389	140.88
33	A"	230	228	0.70

Atom	x (Å)	y (Å)
C1	0.000	0.949
C2	-1.211	0.232
C3	-1.202	-1.171
C4	0.013	-1.874
C5	1.223	-1.155
C6	1.220	0.244
O7	0.072	2.339
H8	-0.861	2.709
H9	-2.165	0.770
H10	-2.151	-1.714
H11	0.020	-2.966
H12	2.176	-1.689
H13	2.148	0.819

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4076	2.4371	2.8226	2.4332	1.4089	1.3922	1.9595	2.1728	3.4232	3.9146	3.4199	2.1515
C2	1.4076		1.4033	2.4359	2.8016	2.4316	2.4674	2.5019	1.0952	2.1613	3.4265	3.8947	3.4100
C3	2.4371	1.4033		1.4036	2.4250	2.8054	3.7345	3.8954	2.1672	1.0931	2.1708	3.4179	3.8963
C4	2.8226	2.4359	1.4036		1.4073	2.4378	4.2133	4.6655	3.4257	2.1696	1.0921	2.1712	3.4361
C5	2.4332	2.8016	2.4250	1.4073		1.3991	3.6786	4.3900	3.8969	3.4196	2.1743	1.0931	2.1797
C6	1.4089	2.4316	2.8054	2.4378	1.3991		2.3888	3.2258	3.4261	3.8985	3.4272	2.1570	1.0912
O7	1.3922	2.4674	3.7345	4.2133	3.6786	2.3888		1.0037	2.7330	4.6231	5.3052	4.5448	2.5726
H8	1.9595	2.5019	3.8954	4.6655	4.3900	3.2258	1.0037		2.3372	4.6079	5.7428	5.3451	3.5529
H9	2.1728	1.0952	2.1672	3.4257	3.8969	3.4261	2.7330	2.3372		2.4846	4.3278	4.9899	4.3133
H10	3.4232	2.1613	1.0931	2.1696	3.4196	3.8985	4.6231	4.6079	2.4846		2.5050	4.3271	4.9894
H11	3.9146	3.4265	2.1708	1.0921	2.1743	3.4272	5.3052	5.7428	4.3278	2.5050		2.5064	4.3420
H12	3.4199	3.8947	3.4179	2.1712	1.0931	2.1570	4.5448	5.3451	4.9899	4.3271	2.5064		2.5083
H13	2.1515	3.4100	3.8963	3.4361	2.1797	1.0912	2.5726	3.5529	4.3133	4.9894	4.3420	2.5083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.228	C1	C2	H9	119.967
C1	C6	C5	120.118	C1	C6	H13	118.211
C1	O7	H8	108.660	C2	C1	C6	119.383
C2	C1	O7	123.585	C2	C3	C4	120.417
C2	C3	H10	119.418	C3	C2	H9	119.805
C3	C4	C5	119.246	C3	C4	H11	120.370
C4	C3	H10	120.165	C4	C5	C6	120.608
C4	C5	H12	120.016	C5	C4	H11	120.384
C5	C6	H13	121.671	C6	C1	O7	117.032
C6	C5	H12	119.376

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: PBEPBE/3-21G

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	0.253
2	C	-0.228
3	C	-0.199
4	C	-0.205
5	C	-0.201
6	C	-0.194
7	O	-0.560
8	H	0.352
9	H	0.184
10	H	0.198
11	H	0.193
12	H	0.199
13	H	0.210

	x	y	z	Total
	-1.459	0.280	0.000	1.485
CHELPG
AIM
ESP

	x	y	z
x	10.563	-0.354	0.000
y	-0.354	12.060	0.000
z	0.000	0.000	2.435

<r²>	189.297
(<r²>)^1/2	13.759

All results from a given calculation for C6H5OH (phenol)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)