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	hartrees
Energy at 0K	-307.376050
Energy at 298.15K	-307.382830
Nuclear repulsion energy	271.775807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3710	53.32
2	A'	3215	3091	5.49
3	A'	3209	3085	16.82
4	A'	3193	3070	18.68
5	A'	3185	3062	0.23
6	A'	3165	3042	15.23
7	A'	1664	1600	45.04
8	A'	1650	1587	37.20
9	A'	1537	1477	57.04
10	A'	1503	1445	30.80
11	A'	1380	1327	24.74
12	A'	1354	1302	12.15
13	A'	1312	1261	76.77
14	A'	1200	1154	128.72
15	A'	1189	1143	6.79
16	A'	1174	1128	6.51
17	A'	1097	1055	11.24
18	A'	1050	1010	4.01
19	A'	1008	969	0.81
20	A'	833	801	15.96
21	A'	624	600	0.34
22	A'	531	510	0.91
23	A'	405	390	9.40
24	A"	980	942	0.33
25	A"	951	914	0.14
26	A"	894	860	6.35
27	A"	831	799	0.04
28	A"	773	743	46.20
29	A"	708	681	16.59
30	A"	521	501	6.92
31	A"	419	403	0.03
32	A"	379	364	104.24
33	A"	232	223	0.63

Atom	x (Å)	y (Å)
C1	0.000	0.941
C2	-1.201	0.232
C3	-1.184	-1.159
C4	0.021	-1.851
C5	1.217	-1.135
C6	1.214	0.253
O7	0.048	2.298
H8	-0.850	2.641
H9	-2.147	0.768
H10	-2.125	-1.701
H11	0.032	-2.936
H12	2.165	-1.663
H13	2.137	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3945	2.4108	2.7923	2.4063	1.3953	1.3581	1.9001	2.1542	3.3905	3.8770	3.3871	2.1404
C2	1.3945		1.3911	2.4152	2.7771	2.4145	2.4145	2.4340	1.0879	2.1425	3.3991	3.8631	3.3896
C3	2.4108	1.3911		1.3899	2.4005	2.7823	3.6703	3.8142	2.1547	1.0859	2.1528	3.3870	3.8668
C4	2.7923	2.4152	1.3899		1.3931	2.4182	4.1495	4.5754	3.4008	2.1516	1.0848	2.1521	3.4089
C5	2.4063	2.7771	2.4005	1.3931		1.3878	3.6268	4.3041	3.8650	3.3890	2.1556	1.0860	2.1626
C6	1.3953	2.4145	2.7823	2.4182	1.3878		2.3543	3.1559	3.4002	3.8682	3.4006	2.1395	1.0847
O7	1.3581	2.4145	3.6703	4.1495	3.6268	2.3543		0.9611	2.6760	4.5516	5.2342	4.4920	2.5580
H8	1.9001	2.4340	3.8142	4.5754	4.3041	3.1559	0.9611		2.2778	4.5249	5.6456	5.2551	3.4971
H9	2.1542	1.0879	2.1547	3.4008	3.8650	3.4002	2.6760	2.2778		2.4695	4.2975	4.9510	4.2847
H10	3.3905	2.1425	1.0859	2.1516	3.3890	3.8682	4.5516	4.5249	2.4695		2.4850	4.2904	4.9527
H11	3.8770	3.3991	2.1528	1.0848	2.1556	3.4006	5.2342	5.6456	4.2975	2.4850		2.4843	4.3073
H12	3.3871	3.8631	3.3870	2.1521	1.0860	2.1395	4.4920	5.2551	4.9510	4.2904	2.4843		2.4854
H13	2.1404	3.3896	3.8668	3.4089	2.1626	1.0847	2.5580	3.4971	4.2847	4.9527	4.3073	2.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.865	C1	C2	H9	119.898
C1	C6	C5	119.680	C1	C6	H13	118.797
C1	O7	H8	108.826	C2	C1	C6	119.878
C2	C1	O7	122.597	C2	C3	C4	120.562
C2	C3	H10	119.246	C3	C2	H9	120.237
C3	C4	C5	119.207	C3	C4	H11	120.400
C4	C3	H10	120.192	C4	C5	C6	120.808
C4	C5	H12	119.961	C5	C4	H11	120.393
C5	C6	H13	121.523	C6	C1	O7	117.525
C6	C5	H12	119.231

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3PW91/6-31G(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	0.427
2	C	-0.287
3	C	-0.108
4	C	-0.159
5	C	-0.112
6	C	-0.219
7	O	-0.470
8	H	0.312
9	H	0.112
10	H	0.125
11	H	0.122
12	H	0.126
13	H	0.133

	x	y	z	Total
	-1.259	0.154	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	11.232	-0.247	-0.003
y	-0.247	12.358	-0.001
z	-0.003	-0.001	4.272

<r²>	184.875
(<r²>)^1/2	13.597

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OH (phenol)