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	hartrees
Energy at 0K	-307.378758
Energy at 298.15K	-307.385241
HF Energy	-307.378758
Nuclear repulsion energy	270.486612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3689	43.56
2	A'	3151	3105	5.60
3	A'	3144	3098	22.80
4	A'	3128	3083	22.42
5	A'	3120	3075	0.09
6	A'	3100	3056	17.33
7	A'	1610	1587	35.35
8	A'	1598	1575	42.64
9	A'	1499	1477	45.24
10	A'	1473	1452	26.93
11	A'	1355	1335	24.30
12	A'	1339	1319	6.14
13	A'	1251	1233	65.07
14	A'	1174	1158	11.08
15	A'	1173	1156	141.51
16	A'	1163	1147	17.38
17	A'	1076	1061	14.25
18	A'	1026	1011	5.11
19	A'	997	983	2.91
20	A'	812	800	22.61
21	A'	623	614	0.38
22	A'	528	520	2.03
23	A'	401	395	10.10
24	A"	905	892	0.02
25	A"	888	875	0.34
26	A"	823	812	1.57
27	A"	780	769	0.16
28	A"	713	703	83.35
29	A"	576	568	2.82
30	A"	482	475	14.21
31	A"	398	392	0.38
32	A"	339	335	102.51
33	A"	215	212	0.93

Atom	x (Å)	y (Å)
C1	0.000	0.941
C2	-1.207	0.231
C3	-1.190	-1.165
C4	0.021	-1.859
C5	1.221	-1.141
C6	1.219	0.252
O7	0.050	2.315
H8	-0.853	2.659
H9	-2.155	0.768
H10	-2.131	-1.709
H11	0.031	-2.945
H12	2.171	-1.670
H13	2.145	0.820

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3999	2.4187	2.7998	2.4135	1.3997	1.3748	1.9182	2.1620	3.4006	3.8864	3.3959	2.1484
C2	1.3999		1.3963	2.4239	2.7887	2.4255	2.4335	2.4533	1.0897	2.1491	3.4091	3.8762	3.4030
C3	2.4187	1.3963		1.3955	2.4110	2.7946	3.6942	3.8386	2.1604	1.0875	2.1586	3.3986	3.8807
C4	2.7998	2.4239	1.3955		1.3984	2.4273	4.1737	4.6015	3.4110	2.1579	1.0866	2.1583	3.4186
C5	2.4135	2.7887	2.4110	1.3984		1.3933	3.6486	4.3291	3.8784	3.4005	2.1617	1.0875	2.1675
C6	1.3997	2.4255	2.7946	2.4273	1.3933		2.3702	3.1755	3.4129	3.8821	3.4113	2.1457	1.0863
O7	1.3748	2.4335	3.6942	4.1737	3.6486	2.3702		0.9670	2.6940	4.5771	5.2602	4.5142	2.5732
H8	1.9182	2.4533	3.8386	4.6015	4.3291	3.1755	0.9670		2.2959	4.5508	5.6735	5.2810	3.5172
H9	2.1620	1.0897	2.1604	3.4110	3.8784	3.4129	2.6940	2.2959		2.4766	4.3088	4.9659	4.3003
H10	3.4006	2.1491	1.0875	2.1579	3.4005	3.8821	4.5771	4.5508	2.4766		2.4910	4.3029	4.9682
H11	3.8864	3.4091	2.1586	1.0866	2.1617	3.4113	5.2602	5.6735	4.3088	2.4910		2.4913	4.3182
H12	3.3959	3.8762	3.3986	2.1583	1.0875	2.1457	4.5142	5.2810	4.9659	4.3029	2.4913		2.4905
H13	2.1484	3.4030	3.8807	3.4186	2.1675	1.0863	2.5732	3.5172	4.3003	4.9682	4.3182	2.4905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.766	C1	C2	H9	120.035
C1	C6	C5	119.564	C1	C6	H13	119.040
C1	O7	H8	108.741	C2	C1	C6	120.075
C2	C1	O7	122.566	C2	C3	C4	120.510
C2	C3	H10	119.302	C3	C2	H9	120.198
C3	C4	C5	119.296	C3	C4	H11	120.328
C4	C3	H10	120.189	C4	C5	C6	120.789
C4	C5	H12	119.975	C5	C4	H11	120.376
C5	C6	H13	121.396	C6	C1	O7	117.359
C6	C5	H12	119.236

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B97D3/TZVP

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	0.130
2	C	-0.150
3	C	-0.088
4	C	-0.106
5	C	-0.066
6	C	-0.159
7	O	-0.266
8	H	0.269
9	H	0.084
10	H	0.084
11	H	0.086
12	H	0.084
13	H	0.098

	x	y	z	Total
	-1.344	0.011	0.000	1.344
CHELPG
AIM
ESP

	x	y	z
x	12.027	-0.233	0.000
y	-0.233	13.401	0.000
z	0.000	0.000	5.849

<r²>	187.267
(<r²>)^1/2	13.685

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₅OH (phenol)