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	hartrees
Energy at 0K	-305.699384
Energy at 298.15K	-305.706309
Nuclear repulsion energy	270.775490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3426	29.65
2	A'	3261	3097	1.54
3	A'	3249	3085	10.69
4	A'	3232	3069	13.69
5	A'	3224	3061	0.08
6	A'	3206	3044	9.67
7	A'	1674	1590	40.84
8	A'	1646	1563	27.97
9	A'	1569	1490	31.28
10	A'	1530	1453	31.26
11	A'	1419	1347	24.46
12	A'	1370	1301	7.64
13	A'	1326	1259	32.84
14	A'	1241	1179	3.76
15	A'	1232	1170	0.96
16	A'	1197	1137	200.92
17	A'	1116	1060	28.48
18	A'	1066	1012	3.03
19	A'	1043	991	4.96
20	A'	842	799	22.73
21	A'	658	625	0.29
22	A'	552	524	1.35
23	A'	398	378	12.38
24	A"	1044	991	2.08
25	A"	1017	966	0.03
26	A"	949	901	19.46
27	A"	866	822	0.18
28	A"	806	765	61.49
29	A"	736	699	55.29
30	A"	538	510	11.07
31	A"	440	418	0.02
32	A"	375	356	161.05
33	A"	242	230	1.07

Atom	x (Å)	y (Å)
C1	0.000	0.940
C2	-1.201	0.231
C3	-1.192	-1.162
C4	0.014	-1.858
C5	1.213	-1.145
C6	1.210	0.243
O7	0.068	2.318
H8	-0.840	2.705
H9	-2.146	0.763
H10	-2.131	-1.701
H11	0.020	-2.941
H12	2.159	-1.675
H13	2.129	0.813

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3948	2.4160	2.7984	2.4125	1.3960	1.3802	1.9544	2.1537	3.3934	3.8808	3.3906	2.1323
C2	1.3948		1.3925	2.4164	2.7789	2.4105	2.4433	2.5000	1.0852	2.1437	3.3984	3.8622	3.3800
C3	2.4160	1.3925		1.3919	2.4050	2.7818	3.7012	3.8822	2.1488	1.0834	2.1524	3.3892	3.8629
C4	2.7984	2.4164	1.3919		1.3958	2.4179	4.1772	4.6421	3.3968	2.1508	1.0825	2.1529	3.4073
C5	2.4125	2.7789	2.4050	1.3958		1.3882	3.6481	4.3632	3.8640	3.3907	2.1560	1.0834	2.1615
C6	1.3960	2.4105	2.7818	2.4179	1.3882		2.3686	3.2033	3.3961	3.8652	3.3987	2.1396	1.0814
O7	1.3802	2.4433	3.7012	4.1772	3.6481	2.3686		0.9871	2.7063	4.5816	5.2595	4.5072	2.5516
H8	1.9544	2.5000	3.8822	4.6421	4.3632	3.2033	0.9871		2.3399	4.5904	5.7105	5.3076	3.5201
H9	2.1537	1.0852	2.1488	3.3968	3.8640	3.3961	2.7063	2.3399		2.4638	4.2911	4.9474	4.2752
H10	3.3934	2.1437	1.0834	2.1508	3.3907	3.8652	4.5816	4.5904	2.4638		2.4835	4.2902	4.9463
H11	3.8808	3.3984	2.1524	1.0825	2.1560	3.3987	5.2595	5.7105	4.2911	2.4835		2.4853	4.3055
H12	3.3906	3.8622	3.3892	2.1529	1.0834	2.1396	4.5072	5.3076	4.9474	4.2902	2.4853		2.4879
H13	2.1323	3.3800	3.8629	3.4073	2.1615	1.0814	2.5516	3.5201	4.2752	4.9463	4.3055	2.4879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.179	C1	C2	H9	120.043
C1	C6	C5	120.111	C1	C6	H13	118.234
C1	O7	H8	110.187	C2	C1	C6	119.481
C2	C1	O7	123.403	C2	C3	C4	120.420
C2	C3	H10	119.432	C3	C2	H9	119.778
C3	C4	C5	119.242	C3	C4	H11	120.377
C4	C3	H10	120.149	C4	C5	C6	120.568
C4	C5	H12	120.019	C5	C4	H11	120.382
C5	C6	H13	121.656	C6	C1	O7	117.116
C6	C5	H12	119.413

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: mPW1PW91/3-21G*

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	0.288
2	C	-0.255
3	C	-0.221
4	C	-0.232
5	C	-0.222
6	C	-0.220
7	O	-0.624
8	H	0.370
9	H	0.210
10	H	0.224
11	H	0.219
12	H	0.224
13	H	0.238

	x	y	z	Total
	-1.520	0.064	0.000	1.521
CHELPG
AIM
ESP

	x	y	z
x	10.191	-0.322	0.000
y	-0.322	11.450	0.000
z	0.000	0.000	2.363

<r²>	186.522
(<r²>)^1/2	13.657

All results from a given calculation for C6H5OH (phenol)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)