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	hartrees
Energy at 0K	-307.385110
Energy at 298.15K	-307.391879
HF Energy	-307.385110
Nuclear repulsion energy	271.385578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3921	3735	65.65
2	A'	3249	3095	8.16
3	A'	3241	3087	16.04
4	A'	3229	3076	16.71
5	A'	3221	3068	0.05
6	A'	3203	3051	13.83
7	A'	1690	1610	58.70
8	A'	1679	1599	39.64
9	A'	1555	1482	70.65
10	A'	1519	1447	22.31
11	A'	1378	1313	34.43
12	A'	1365	1301	3.82
13	A'	1314	1252	95.66
14	A'	1209	1151	34.06
15	A'	1202	1145	86.18
16	A'	1185	1129	25.78
17	A'	1109	1057	13.89
18	A'	1059	1009	7.61
19	A'	1019	970	0.85
20	A'	842	802	19.80
21	A'	633	603	0.44
22	A'	539	514	1.61
23	A'	413	394	11.00
24	A"	1003	955	0.14
25	A"	985	938	0.08
26	A"	905	862	8.22
27	A"	838	798	0.05
28	A"	766	729	74.54
29	A"	696	663	26.10
30	A"	520	495	15.99
31	A"	423	403	0.63
32	A"	321	306	118.04
33	A"	230	219	2.08

Atom	x (Å)	y (Å)
C1	0.000	0.937
C2	-1.204	0.234
C3	-1.187	-1.159
C4	0.019	-1.853
C5	1.217	-1.138
C6	1.215	0.252
O7	0.053	2.302
H8	-0.839	2.663
H9	-2.150	0.770
H10	-2.128	-1.701
H11	0.028	-2.937
H12	2.165	-1.667
H13	2.139	0.820

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3940	2.4091	2.7895	2.4056	1.3946	1.3662	1.9192	2.1569	3.3890	3.8742	3.3865	2.1419
C2	1.3940		1.3934	2.4187	2.7829	2.4188	2.4200	2.4564	1.0875	2.1442	3.4021	3.8683	3.3935
C3	2.4091	1.3934		1.3916	2.4047	2.7860	3.6769	3.8383	2.1560	1.0854	2.1536	3.3905	3.8704
C4	2.7895	2.4187	1.3916		1.3949	2.4204	4.1548	4.5965	3.4034	2.1526	1.0847	2.1536	3.4109
C5	2.4056	2.7829	2.4047	1.3949		1.3899	3.6318	4.3215	3.8704	3.3923	2.1569	1.0854	2.1639
C6	1.3946	2.4188	2.7860	2.4204	1.3899		2.3565	3.1671	3.4048	3.8713	3.4029	2.1415	1.0845
O7	1.3662	2.4200	3.6769	4.1548	3.6318	2.3565		0.9619	2.6839	4.5584	5.2394	4.4962	2.5587
H8	1.9192	2.4564	3.8383	4.5965	4.3215	3.1671	0.9619		2.3036	4.5504	5.6671	5.2701	3.5017
H9	2.1569	1.0875	2.1560	3.4034	3.8704	3.4048	2.6839	2.3036		2.4704	4.2995	4.9559	4.2894
H10	3.3890	2.1442	1.0854	2.1526	3.3923	3.8713	4.5584	4.5504	2.4704		2.4853	4.2931	4.9556
H11	3.8742	3.4021	2.1536	1.0847	2.1569	3.4029	5.2394	5.6671	4.2995	2.4853		2.4860	4.3096
H12	3.3865	3.8683	3.3905	2.1536	1.0854	2.1415	4.4962	5.2701	4.9559	4.2931	2.4860		2.4873
H13	2.1419	3.3935	3.8704	3.4109	2.1639	1.0845	2.5587	3.5017	4.2894	4.9556	4.3096	2.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.597	C1	C2	H9	120.223
C1	C6	C5	119.516	C1	C6	H13	119.002
C1	O7	H8	109.825	C2	C1	C6	120.309
C2	C1	O7	122.500	C2	C3	C4	120.560
C2	C3	H10	119.245	C3	C2	H9	120.180
C3	C4	C5	119.305	C3	C4	H11	120.330
C4	C3	H10	120.195	C4	C5	C6	120.713
C4	C5	H12	120.002	C5	C4	H11	120.364
C5	C6	H13	121.482	C6	C1	O7	117.191
C6	C5	H12	119.284

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.276
2	C	0.143
3	C	-0.320
4	C	-0.127
5	C	-0.260
6	C	0.258
7	O	-0.538
8	H	0.360
9	H	0.134
10	H	0.155
11	H	0.152
12	H	0.156
13	H	0.164

	x	y	z	Total
	-1.409	-0.132	0.000	1.415
CHELPG
AIM
ESP

	x	y	z
x	11.841	-0.178	0.000
y	-0.178	13.006	0.000
z	0.000	0.000	6.235

<r²>	186.143
(<r²>)^1/2	13.643

All results from a given calculation for C6H5OH (phenol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)