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	hartrees
Energy at 0K	-307.414333
Energy at 298.15K	-307.421079
Nuclear repulsion energy	271.462524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3709	65.84
2	A'	3246	3090	3.87
3	A'	3239	3083	15.18
4	A'	3225	3070	16.13
5	A'	3217	3062	0.12
6	A'	3197	3043	15.34
7	A'	1684	1603	61.04
8	A'	1672	1591	39.09
9	A'	1549	1475	71.74
10	A'	1516	1443	20.43
11	A'	1394	1327	16.53
12	A'	1367	1301	16.95
13	A'	1312	1249	93.51
14	A'	1199	1142	78.12
15	A'	1197	1139	52.20
16	A'	1183	1126	16.52
17	A'	1106	1052	15.39
18	A'	1058	1007	7.00
19	A'	1016	967	0.65
20	A'	840	799	19.87
21	A'	630	600	0.47
22	A'	536	510	1.39
23	A'	408	388	11.04
24	A"	996	948	0.12
25	A"	976	929	0.04
26	A"	898	855	6.58
27	A"	832	792	0.00
28	A"	765	729	80.68
29	A"	692	659	20.47
30	A"	517	492	16.00
31	A"	421	401	0.71
32	A"	340	324	116.61
33	A"	230	219	1.32

Atom	x (Å)	y (Å)
C1	0.000	0.939
C2	-1.203	0.233
C3	-1.187	-1.160
C4	0.020	-1.853
C5	1.217	-1.137
C6	1.215	0.253
O7	0.051	2.300
H8	-0.841	2.660
H9	-2.149	0.769
H10	-2.127	-1.702
H11	0.030	-2.937
H12	2.165	-1.665
H13	2.138	0.821

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3952	2.4116	2.7929	2.4071	1.3953	1.3618	1.9152	2.1561	3.3910	3.8770	3.3872	2.1415
C2	1.3952		1.3933	2.4190	2.7817	2.4181	2.4180	2.4540	1.0870	2.1440	3.4020	3.8668	3.3927
C3	2.4116	1.3933		1.3921	2.4043	2.7864	3.6751	3.8359	2.1554	1.0850	2.1538	3.3899	3.8702
C4	2.7929	2.4190	1.3921		1.3951	2.4215	4.1538	4.5951	3.4032	2.1526	1.0841	2.1531	3.4112
C5	2.4071	2.7817	2.4043	1.3951		1.3902	3.6299	4.3193	3.8687	3.3917	2.1569	1.0851	2.1636
C6	1.3953	2.4181	2.7864	2.4215	1.3902		2.3548	3.1654	3.4034	3.8714	3.4035	2.1410	1.0840
O7	1.3618	2.4180	3.6751	4.1538	3.6299	2.3548		0.9618	2.6812	4.5563	5.2378	4.4940	2.5582
H8	1.9152	2.4540	3.8359	4.5951	4.3193	3.1654	0.9618		2.3003	4.5476	5.6650	5.2675	3.5010
H9	2.1561	1.0870	2.1554	3.4032	3.8687	3.4034	2.6812	2.3003		2.4703	4.2991	4.9537	4.2878
H10	3.3910	2.1440	1.0850	2.1526	3.3917	3.8714	4.5563	4.5476	2.4703		2.4855	4.2923	4.9551
H11	3.8770	3.4020	2.1538	1.0841	2.1569	3.4035	5.2378	5.6650	4.2991	2.4855		2.4858	4.3094
H12	3.3872	3.8668	3.3899	2.1531	1.0851	2.1410	4.4940	5.2675	4.9537	4.2923	2.4858		2.4863
H13	2.1415	3.3927	3.8702	3.4112	2.1636	1.0840	2.5582	3.5010	4.2878	4.9551	4.3094	2.4863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.726	C1	C2	H9	120.089
C1	C6	C5	119.581	C1	C6	H13	118.948
C1	O7	H8	109.826	C2	C1	C6	120.123
C2	C1	O7	122.563	C2	C3	C4	120.557
C2	C3	H10	119.266	C3	C2	H9	120.185
C3	C4	C5	119.231	C3	C4	H11	120.365
C4	C3	H10	120.177	C4	C5	C6	120.781
C4	C5	H12	119.972	C5	C4	H11	120.404
C5	C6	H13	121.471	C6	C1	O7	117.314
C6	C5	H12	119.247

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: mPW1PW91/6-31+G**

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	-0.433
2	C	0.238
3	C	-0.355
4	C	-0.112
5	C	-0.299
6	C	0.329
7	O	-0.514
8	H	0.358
9	H	0.140
10	H	0.160
11	H	0.157
12	H	0.161
13	H	0.167

	x	y	z	Total
	-1.396	-0.076	0.000	1.399
CHELPG
AIM
ESP

	x	y	z
x	11.904	-0.226	-0.006
y	-0.226	13.173	0.009
z	-0.006	0.009	6.260

<r²>	186.045
(<r²>)^1/2	13.640

All results from a given calculation for C6H5OH (phenol)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅OH (phenol)