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	hartrees
Energy at 0K	-307.368401
Energy at 298.15K	-307.375004
Nuclear repulsion energy	269.333987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3641	31.66
2	A'	3124	3107	7.77
3	A'	3117	3100	23.81
4	A'	3101	3084	22.45
5	A'	3093	3076	0.36
6	A'	3071	3054	17.72
7	A'	1586	1577	25.62
8	A'	1573	1565	41.15
9	A'	1484	1475	33.64
10	A'	1457	1449	30.67
11	A'	1338	1331	27.50
12	A'	1316	1309	5.15
13	A'	1253	1246	63.10
14	A'	1168	1162	122.59
15	A'	1162	1156	21.31
16	A'	1151	1145	5.07
17	A'	1064	1058	10.40
18	A'	1014	1008	2.82
19	A'	981	975	2.11
20	A'	802	798	16.10
21	A'	612	609	0.27
22	A'	518	515	1.15
23	A'	393	391	8.26
24	A"	931	926	0.28
25	A"	899	894	0.15
26	A"	851	846	3.82
27	A"	799	795	0.02
28	A"	742	738	41.38
29	A"	681	677	9.34
30	A"	502	499	5.22
31	A"	405	403	0.03
32	A"	386	384	94.97
33	A"	224	223	0.35

Atom	x (Å)	y (Å)
C1	0.000	0.947
C2	-1.212	0.233
C3	-1.196	-1.170
C4	0.021	-1.867
C5	1.227	-1.146
C6	1.224	0.254
O7	0.052	2.323
H8	-0.861	2.663
H9	-2.163	0.775
H10	-2.142	-1.714
H11	0.031	-2.958
H12	2.181	-1.678
H13	2.153	0.826

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4067	2.4306	2.8138	2.4258	1.4070	1.3774	1.9203	2.1695	3.4160	3.9047	3.4121	2.1564
C2	1.4067		1.4024	2.4351	2.8016	2.4366	2.4428	2.4558	1.0941	2.1579	3.4242	3.8936	3.4170
C3	2.4306	1.4024		1.4023	2.4223	2.8074	3.7087	3.8474	2.1715	1.0920	2.1684	3.4141	3.8979
C4	2.8138	2.4351	1.4023		1.4048	2.4384	4.1903	4.6154	3.4274	2.1681	1.0908	2.1680	3.4347
C5	2.4258	2.8016	2.4223	1.4048		1.3997	3.6628	4.3438	3.8957	3.4160	2.1708	1.0920	2.1787
C6	1.4070	2.4366	2.8074	2.4384	1.3997		2.3787	3.1866	3.4270	3.8993	3.4261	2.1550	1.0907
O7	1.3774	2.4428	3.7087	4.1903	3.6628	2.3787		0.9739	2.7022	4.5951	5.2810	4.5319	2.5800
H8	1.9203	2.4558	3.8474	4.6154	4.3438	3.1866	0.9739		2.2939	4.5614	5.6914	5.3003	3.5297
H9	2.1695	1.0941	2.1715	3.4274	3.8957	3.4270	2.7022	2.2939		2.4893	4.3293	4.9878	4.3160
H10	3.4160	2.1579	1.0920	2.1681	3.4160	3.8993	4.5951	4.5614	2.4893		2.5031	4.3225	4.9898
H11	3.9047	3.4242	2.1684	1.0908	2.1708	3.4261	5.2810	5.6914	4.3293	2.5031		2.5022	4.3382
H12	3.4121	3.8936	3.4141	2.1680	1.0920	2.1550	4.5319	5.3003	4.9878	4.3225	2.5022		2.5036
H13	2.1564	3.4170	3.8979	3.4347	2.1787	1.0907	2.5800	3.5297	4.3160	4.9898	4.3382	2.5036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.818	C1	C2	H9	119.819
C1	C6	C5	119.602	C1	C6	H13	118.842
C1	O7	H8	108.284	C2	C1	C6	119.992
C2	C1	O7	122.654	C2	C3	C4	120.509
C2	C3	H10	119.261	C3	C2	H9	120.363
C3	C4	C5	119.291	C3	C4	H11	120.346
C4	C3	H10	120.230	C4	C5	C6	120.788
C4	C5	H12	119.998	C5	C4	H11	120.362
C5	C6	H13	121.556	C6	C1	O7	117.354
C6	C5	H12	119.214

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: BLYP/6-31G(2df,p)

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	0.379
2	C	-0.227
3	C	-0.054
4	C	-0.106
5	C	-0.058
6	C	-0.160
7	O	-0.395
8	H	0.277
9	H	0.057
10	H	0.071
11	H	0.068
12	H	0.072
13	H	0.077

	x	y	z	Total
	-1.213	0.209	0.000	1.231
CHELPG
AIM
ESP

	x	y	z
x	11.527	-0.288	0.000
y	-0.288	12.868	0.000
z	0.000	0.000	4.241

<r²>	188.170
(<r²>)^1/2	13.717

All results from a given calculation for C6H5OH (phenol)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OH (phenol)