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	hartrees
Energy at 0K	-307.329662
Energy at 298.15K	-307.336441
HF Energy	-307.329662
Nuclear repulsion energy	271.544243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3622	57.04
2	A'	3245	3073	2.15
3	A'	3233	3062	12.56
4	A'	3218	3047	14.46
5	A'	3210	3040	0.34
6	A'	3190	3021	11.44
7	A'	1713	1622	42.44
8	A'	1701	1611	42.79
9	A'	1569	1485	66.13
10	A'	1536	1455	31.31
11	A'	1385	1311	45.82
12	A'	1370	1297	4.70
13	A'	1332	1261	82.07
14	A'	1219	1155	138.44
15	A'	1201	1137	2.70
16	A'	1183	1120	9.06
17	A'	1115	1056	9.87
18	A'	1068	1011	3.80
19	A'	1020	966	0.24
20	A'	844	800	17.99
21	A'	630	596	0.32
22	A'	536	508	1.08
23	A'	410	388	10.66
24	A"	1003	950	0.27
25	A"	977	925	0.16
26	A"	907	859	6.68
27	A"	840	796	0.03
28	A"	772	731	61.57
29	A"	706	668	14.51
30	A"	520	493	7.74
31	A"	424	401	0.41
32	A"	367	348	131.05
33	A"	235	223	0.51

Atom	x (Å)	y (Å)
C1	0.000	0.935
C2	-1.202	0.234
C3	-1.186	-1.158
C4	0.019	-1.850
C5	1.216	-1.137
C6	1.214	0.252
O7	0.053	2.300
H8	-0.849	2.650
H9	-2.145	0.776
H10	-2.125	-1.702
H11	0.027	-2.935
H12	2.162	-1.669
H13	2.134	0.825

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3917	2.4061	2.7858	2.4027	1.3934	1.3659	1.9135	2.1504	3.3869	3.8702	3.3847	2.1366
C2	1.3917		1.3926	2.4161	2.7801	2.4167	2.4175	2.4416	1.0870	2.1450	3.3993	3.8652	3.3879
C3	2.4061	1.3926		1.3896	2.4021	2.7839	3.6737	3.8233	2.1590	1.0850	2.1513	3.3865	3.8670
C4	2.7858	2.4161	1.3896		1.3935	2.4184	4.1507	4.5835	3.4031	2.1489	1.0845	2.1504	3.4104
C5	2.4027	2.7801	2.4021	1.3935		1.3889	3.6285	4.3136	3.8671	3.3883	2.1554	1.0852	2.1661
C6	1.3934	2.4167	2.7839	2.4184	1.3889		2.3544	3.1636	3.3996	3.8689	3.4007	2.1420	1.0834
O7	1.3659	2.4175	3.6737	4.1507	3.6285	2.3544		0.9678	2.6744	4.5566	5.2350	4.4945	2.5502
H8	1.9135	2.4416	3.8233	4.5835	4.3136	3.1636	0.9678		2.2781	4.5356	5.6533	5.2651	3.4967
H9	2.1504	1.0870	2.1590	3.4031	3.8671	3.3996	2.6744	2.2781		2.4787	4.2999	4.9522	4.2786
H10	3.3869	2.1450	1.0850	2.1489	3.3883	3.8689	4.5566	4.5356	2.4787		2.4800	4.2866	4.9520
H11	3.8702	3.3993	2.1513	1.0845	2.1554	3.4007	5.2350	5.6533	4.2999	2.4800		2.4816	4.3099
H12	3.3847	3.8652	3.3865	2.1504	1.0852	2.1420	4.4945	5.2651	4.9522	4.2866	2.4816		2.4944
H13	2.1366	3.3879	3.8670	3.4104	2.1661	1.0834	2.5502	3.4967	4.2786	4.9520	4.3099	2.4944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.572	C1	C2	H9	119.846
C1	C6	C5	119.439	C1	C6	H13	118.691
C1	O7	H8	108.970	C2	C1	C6	120.388
C2	C1	O7	122.481	C2	C3	C4	120.549
C2	C3	H10	119.420	C3	C2	H9	120.582
C3	C4	C5	119.328	C3	C4	H11	120.309
C4	C3	H10	120.031	C4	C5	C6	120.724
C4	C5	H12	119.838	C5	C4	H11	120.362
C5	C6	H13	121.871	C6	C1	O7	117.131
C6	C5	H12	119.438

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: M06-2X/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	0.337
2	C	-0.221
3	C	-0.166
4	C	-0.170
5	C	-0.168
6	C	-0.184
7	O	-0.669
8	H	0.427
9	H	0.149
10	H	0.164
11	H	0.160
12	H	0.165
13	H	0.174

	x	y	z	Total
	-1.390	-0.029	0.000	1.391
CHELPG
AIM
ESP

	x	y	z
x	10.734	-0.240	0.000
y	-0.240	11.800	0.000
z	0.000	0.000	3.396

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OH (phenol)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)