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	hartrees
Energy at 0K	-307.325080
Energy at 298.15K	-307.331863
HF Energy	-306.936756
Nuclear repulsion energy	271.740569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3677	60.78
2	A'	3223	3092	5.85
3	A'	3216	3086	15.03
4	A'	3202	3072	15.56
5	A'	3193	3064	0.14
6	A'	3175	3046	12.47
7	A'	1656	1589	32.91
8	A'	1645	1578	46.44
9	A'	1538	1476	52.46
10	A'	1509	1448	25.71
11	A'	1382	1326	29.90
12	A'	1370	1315	3.28
13	A'	1292	1240	73.16
14	A'	1202	1153	140.66
15	A'	1196	1147	7.08
16	A'	1181	1133	12.28
17	A'	1098	1053	12.44
18	A'	1048	1005	3.81
19	A'	1019	978	2.47
20	A'	831	797	19.38
21	A'	631	606	0.34
22	A'	535	514	1.48
23	A'	406	390	9.52
24	A"	985	945	0.07
25	A"	968	929	0.09
26	A"	896	860	6.02
27	A"	830	797	0.00
28	A"	767	736	62.97
29	A"	701	673	20.15
30	A"	518	497	12.12
31	A"	422	405	0.56
32	A"	348	334	99.36
33	A"	231	222	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.937
C2	-1.200	0.231
C3	-1.185	-1.159
C4	0.020	-1.851
C5	1.215	-1.136
C6	1.213	0.252
O7	0.051	2.302
H8	-0.848	2.645
H9	-2.141	0.767
H10	-2.121	-1.699
H11	0.030	-2.930
H12	2.159	-1.663
H13	2.132	0.818

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3923	2.4076	2.7875	2.4030	1.3928	1.3665	1.9072	2.1481	3.3831	3.8671	3.3792	2.1353
C2	1.3923		1.3908	2.4137	2.7762	2.4132	2.4197	2.4394	1.0827	2.1387	3.3926	3.8568	3.3836
C3	2.4076	1.3908		1.3893	2.4002	2.7815	3.6756	3.8194	2.1508	1.0806	2.1473	3.3814	3.8611
C4	2.7875	2.4137	1.3893		1.3924	2.4167	4.1532	4.5790	3.3950	2.1463	1.0796	2.1470	3.4027
C5	2.4030	2.7762	2.4002	1.3924		1.3876	3.6303	4.3076	3.8589	3.3833	2.1504	1.0806	2.1581
C6	1.3928	2.4132	2.7815	2.4167	1.3876		2.3570	3.1583	3.3934	3.8621	3.3944	2.1354	1.0797
O7	1.3665	2.4197	3.6756	4.1532	3.6303	2.3570		0.9619	2.6766	4.5529	5.2326	4.4906	2.5563
H8	1.9072	2.4394	3.8194	4.5790	4.3076	3.1583	0.9619		2.2806	4.5271	5.6441	5.2535	3.4955
H9	2.1481	1.0827	2.1508	3.3950	3.8589	3.3934	2.6766	2.2806		2.4664	4.2876	4.9394	4.2737
H10	3.3831	2.1387	1.0806	2.1463	3.3833	3.8621	4.5529	4.5271	2.4664		2.4778	4.2799	4.9416
H11	3.8671	3.3926	2.1473	1.0796	2.1504	3.3944	5.2326	5.6441	4.2876	2.4778		2.4781	4.2971
H12	3.3792	3.8568	3.3814	2.1470	1.0806	2.1354	4.4906	5.2535	4.9394	4.2799	2.4781		2.4804
H13	2.1353	3.3836	3.8611	3.4027	2.1581	1.0797	2.5563	3.4955	4.2737	4.9416	4.2971	2.4804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.782	C1	C2	H9	119.916
C1	C6	C5	119.591	C1	C6	H13	118.905
C1	O7	H8	108.741	C2	C1	C6	120.093
C2	C1	O7	122.576	C2	C3	C4	120.500
C2	C3	H10	119.329	C3	C2	H9	120.302
C3	C4	C5	119.279	C3	C4	H11	120.346
C4	C3	H10	120.172	C4	C5	C6	120.756
C4	C5	H12	119.968	C5	C4	H11	120.375
C5	C6	H13	121.504	C6	C1	O7	117.331
C6	C5	H12	119.276

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B2PLYP/cc-pVTZ

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	0.252
2	C	-0.217
3	C	-0.120
4	C	-0.153
5	C	-0.106
6	C	-0.169
7	O	-0.325
8	H	0.220
9	H	0.103
10	H	0.129
11	H	0.125
12	H	0.129
13	H	0.133

	x	y	z
x	11.777	-0.226	0.000
y	-0.226	12.949	0.000
z	0.000	0.000	5.305

<r²>	185.785
(<r²>)^1/2	13.630

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)