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	hartrees
Energy at 0K	-307.265527
Energy at 298.15K	-307.272108
HF Energy	-307.265527
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3596	29.93
2	A'	3159	3097	9.05
3	A'	3150	3089	34.43
4	A'	3134	3073	32.99
5	A'	3126	3064	0.05
6	A'	3104	3043	22.08
7	A'	1631	1599	35.31
8	A'	1618	1586	38.51
9	A'	1517	1487	37.24
10	A'	1488	1459	32.22
11	A'	1377	1350	24.69
12	A'	1348	1322	13.80
13	A'	1276	1251	65.43
14	A'	1194	1171	150.20
15	A'	1181	1158	7.06
16	A'	1168	1145	3.14
17	A'	1084	1062	10.60
18	A'	1032	1012	3.79
19	A'	995	975	1.57
20	A'	815	799	18.05
21	A'	620	608	0.30
22	A'	525	515	1.35
23	A'	400	392	9.56
24	A"	940	922	0.13
25	A"	912	894	0.11
26	A"	847	830	5.20
27	A"	789	774	0.00
28	A"	732	718	54.02
29	A"	677	664	11.92
30	A"	499	490	7.45
31	A"	407	399	0.23
32	A"	369	362	116.84
33	A"	224	219	0.68

Atom	x (Å)	y (Å)
C1	0.000	0.945
C2	-1.211	0.233
C3	-1.194	-1.167
C4	0.021	-1.864
C5	1.225	-1.144
C6	1.223	0.254
O7	0.053	2.318
H8	-0.861	2.656
H9	-2.162	0.773
H10	-2.140	-1.712
H11	0.030	-2.954
H12	2.178	-1.676
H13	2.151	0.825

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4049	2.4267	2.8091	2.4219	1.4052	1.3744	1.9149	2.1689	3.4116	3.8993	3.4076	2.1548
C2	1.4049		1.4008	2.4323	2.7988	2.4348	2.4383	2.4475	1.0932	2.1556	3.4205	3.8899	3.4143
C3	2.4267	1.4008		1.4004	2.4196	2.8044	3.7022	3.8375	2.1683	1.0911	2.1659	3.4104	3.8939
C4	2.8091	2.4323	1.4004		1.4033	2.4355	4.1825	4.6047	3.4230	2.1656	1.0902	2.1657	3.4307
C5	2.4219	2.7988	2.4196	1.4033		1.3979	3.6557	4.3346	3.8921	3.4124	2.1690	1.0911	2.1758
C6	1.4052	2.4348	2.8044	2.4355	1.3979		2.3735	3.1800	3.4250	3.8955	3.4227	2.1526	1.0896
O7	1.3744	2.4383	3.7022	4.1825	3.6557	2.3735		0.9736	2.7006	4.5883	5.2726	4.5244	2.5761
H8	1.9149	2.4475	3.8375	4.6047	4.3346	3.1800	0.9736		2.2886	4.5511	5.6799	5.2909	3.5249
H9	2.1689	1.0932	2.1683	3.4230	3.8921	3.4250	2.7006	2.2886		2.4852	4.3239	4.9832	4.3137
H10	3.4116	2.1556	1.0911	2.1656	3.4124	3.8955	4.5883	4.5511	2.4852		2.4999	4.3179	4.9849
H11	3.8993	3.4205	2.1659	1.0902	2.1690	3.4227	5.2726	5.6799	4.3239	2.4999		2.4998	4.3336
H12	3.4076	3.8899	3.4104	2.1657	1.0911	2.1526	4.5244	5.2909	4.9832	4.3179	2.4998		2.5005
H13	2.1548	3.4143	3.8939	3.4307	2.1758	1.0896	2.5761	3.5249	4.3137	4.9849	4.3336	2.5005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.727	C1	C2	H9	120.010
C1	C6	C5	119.564	C1	C6	H13	118.903
C1	O7	H8	108.161	C2	C1	C6	120.103
C2	C1	O7	122.651	C2	C3	C4	120.528
C2	C3	H10	119.261	C3	C2	H9	120.262
C3	C4	C5	119.329	C3	C4	H11	120.316
C4	C3	H10	120.212	C4	C5	C6	120.750
C4	C5	H12	119.994	C5	C4	H11	120.355
C5	C6	H13	121.533	C6	C1	O7	117.247
C6	C5	H12	119.256

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B97D3/6-31G*

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	0.343
2	C	-0.201
3	C	-0.140
4	C	-0.139
5	C	-0.141
6	C	-0.165
7	O	-0.623
8	H	0.402
9	H	0.121
10	H	0.134
11	H	0.130
12	H	0.135
13	H	0.143

	x	y	z	Total
	-1.331	0.116	0.000	1.336
CHELPG
AIM
ESP

	x	y	z
x	11.159	-0.267	0.000
y	-0.267	12.446	0.000
z	0.000	0.000	3.441

<r²>	187.455
(<r²>)^1/2	13.691

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)