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	hartrees
Energy at 0K	-307.388449
Energy at 298.15K	-307.395103
HF Energy	-307.388449
Nuclear repulsion energy	270.705096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3684	45.65
2	A'	3148	3100	6.55
3	A'	3141	3093	23.12
4	A'	3127	3079	21.72
5	A'	3118	3070	0.13
6	A'	3099	3052	16.88
7	A'	1608	1583	28.85
8	A'	1597	1573	50.85
9	A'	1496	1474	43.91
10	A'	1471	1448	24.75
11	A'	1354	1333	20.70
12	A'	1338	1317	6.51
13	A'	1249	1230	72.53
14	A'	1171	1153	126.64
15	A'	1168	1150	27.73
16	A'	1155	1138	9.69
17	A'	1074	1057	12.24
18	A'	1025	1009	4.43
19	A'	998	983	3.04
20	A'	812	799	21.62
21	A'	620	610	0.32
22	A'	526	518	2.15
23	A'	398	392	9.08
24	A"	962	948	0.17
25	A"	941	926	0.03
26	A"	868	855	5.33
27	A"	799	787	0.00
28	A"	745	733	49.16
29	A"	682	671	29.88
30	A"	498	491	13.80
31	A"	408	402	0.53
32	A"	362	356	89.26
33	A"	219	216	0.85

Atom	x (Å)	y (Å)
C1	0.000	0.940
C2	-1.205	0.231
C3	-1.188	-1.164
C4	0.022	-1.857
C5	1.221	-1.140
C6	1.218	0.253
O7	0.048	2.313
H8	-0.855	2.656
H9	-2.152	0.768
H10	-2.129	-1.708
H11	0.032	-2.942
H12	2.170	-1.668
H13	2.144	0.820

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3984	2.4165	2.7971	2.4115	1.3985	1.3741	1.9171	2.1588	3.3973	3.8823	3.3928	2.1469
C2	1.3984		1.3953	2.4220	2.7867	2.4237	2.4304	2.4502	1.0882	2.1474	3.4059	3.8729	3.4003
C3	2.4165	1.3953		1.3947	2.4095	2.7929	3.6906	3.8347	2.1590	1.0862	2.1566	3.3958	3.8779
C4	2.7971	2.4220	1.3947		1.3973	2.4256	4.1703	4.5974	3.4083	2.1560	1.0852	2.1560	3.4156
C5	2.4115	2.7867	2.4095	1.3973		1.3927	3.6466	4.3261	3.8749	3.3976	2.1594	1.0862	2.1657
C6	1.3985	2.4237	2.7929	2.4256	1.3927		2.3693	3.1735	3.4092	3.8790	3.4083	2.1442	1.0851
O7	1.3741	2.4304	3.6906	4.1703	3.6466	2.3693		0.9656	2.6883	4.5723	5.2554	4.5116	2.5732
H8	1.9171	2.4502	3.8347	4.5974	4.3261	3.1735	0.9656		2.2906	4.5459	5.6680	5.2771	3.5159
H9	2.1588	1.0882	2.1590	3.4083	3.8749	3.4092	2.6883	2.2906		2.4758	4.3052	4.9611	4.2957
H10	3.3973	2.1474	1.0862	2.1560	3.3976	3.8790	4.5723	4.5459	2.4758		2.4886	4.2987	4.9640
H11	3.8823	3.4059	2.1566	1.0852	2.1594	3.4083	5.2554	5.6680	4.3052	2.4886		2.4884	4.3140
H12	3.3928	3.8729	3.3958	2.1560	1.0862	2.1442	4.5116	5.2771	4.9611	4.2987	2.4884		2.4883
H13	2.1469	3.4003	3.8779	3.4156	2.1657	1.0851	2.5732	3.5159	4.2957	4.9640	4.3140	2.4883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.766	C1	C2	H9	119.969
C1	C6	C5	119.532	C1	C6	H13	119.098
C1	O7	H8	108.790	C2	C1	C6	120.121
C2	C1	O7	122.464	C2	C3	C4	120.484
C2	C3	H10	119.333	C3	C2	H9	120.265
C3	C4	C5	119.316	C3	C4	H11	120.321
C4	C3	H10	120.183	C4	C5	C6	120.781
C4	C5	H12	119.972	C5	C4	H11	120.363
C5	C6	H13	121.370	C6	C1	O7	117.415
C6	C5	H12	119.247

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B97D3/aug-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	0.839
2	C	-0.647
3	C	-0.199
4	C	-0.433
5	C	-0.161
6	C	-0.853
7	O	-0.632
8	H	0.098
9	H	0.472
10	H	0.273
11	H	0.434
12	H	0.279
13	H	0.531

	x	y	z	Total
	-1.234	0.052	0.000	1.235
CHELPG
AIM
ESP

	x	y	z
x	12.862	-0.230	-0.001
y	-0.230	14.357	-0.003
z	-0.001	-0.003	7.068

<r²>	187.147
(<r²>)^1/2	13.680

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)