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	hartrees
Energy at 0K	-307.082773
Energy at 298.15K	-307.089341
Nuclear repulsion energy	269.459073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3568	29.61
2	A'	3148	3096	6.03
3	A'	3141	3089	21.97
4	A'	3125	3073	21.39
5	A'	3117	3066	0.26
6	A'	3092	3041	17.82
7	A'	1628	1601	41.48
8	A'	1614	1587	34.92
9	A'	1506	1481	43.26
10	A'	1477	1452	32.04
11	A'	1384	1361	17.82
12	A'	1331	1309	19.33
13	A'	1279	1258	67.06
14	A'	1184	1164	137.68
15	A'	1168	1149	9.37
16	A'	1155	1136	2.34
17	A'	1076	1058	11.80
18	A'	1028	1011	4.07
19	A'	984	968	0.88
20	A'	813	799	15.76
21	A'	612	602	0.35
22	A'	519	510	0.92
23	A'	394	387	9.85
24	A"	937	921	0.11
25	A"	908	893	0.11
26	A"	844	831	5.04
27	A"	788	775	0.00
28	A"	732	720	54.00
29	A"	676	665	12.11
30	A"	499	491	7.40
31	A"	406	400	0.04
32	A"	387	380	115.45
33	A"	224	220	0.57

Atom	x (Å)	y (Å)
C1	0.000	0.947
C2	-1.212	0.234
C3	-1.195	-1.168
C4	0.021	-1.865
C5	1.226	-1.145
C6	1.224	0.254
O7	0.053	2.319
H8	-0.866	2.656
H9	-2.166	0.776
H10	-2.144	-1.714
H11	0.030	-2.960
H12	2.182	-1.678
H13	2.155	0.828

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4065	2.4296	2.8130	2.4248	1.4068	1.3725	1.9153	2.1731	3.4179	3.9071	3.4139	2.1587
C2	1.4065		1.4016	2.4341	2.8003	2.4360	2.4391	2.4466	1.0976	2.1594	3.4261	3.8954	3.4193
C3	2.4296	1.4016		1.4015	2.4209	2.8060	3.7035	3.8377	2.1728	1.0951	2.1704	3.4157	3.8997
C4	2.8130	2.4341	1.4015		1.4043	2.4373	4.1845	4.6072	3.4290	2.1700	1.0941	2.1699	3.4367
C5	2.4248	2.8003	2.4209	1.4043		1.3987	3.6566	4.3381	3.8979	3.4177	2.1733	1.0952	2.1805
C6	1.4068	2.4360	2.8060	2.4373	1.3987		2.3737	3.1839	3.4302	3.9011	3.4282	2.1565	1.0939
O7	1.3725	2.4391	3.7035	4.1845	3.6566	2.3737		0.9793	2.7033	4.5929	5.2785	4.5285	2.5773
H8	1.9153	2.4466	3.8377	4.6072	4.3381	3.1839	0.9793		2.2856	4.5529	5.6862	5.2984	3.5315
H9	2.1731	1.0976	2.1728	3.4290	3.8979	3.4302	2.7033	2.2856		2.4901	4.3331	4.9931	4.3220
H10	3.4179	2.1594	1.0951	2.1700	3.4177	3.9011	4.5929	4.5529	2.4901		2.5056	4.3267	4.9948
H11	3.9071	3.4261	2.1704	1.0941	2.1733	3.4282	5.2785	5.6862	4.3331	2.5056		2.5050	4.3429
H12	3.4139	3.8954	3.4157	2.1699	1.0952	2.1565	4.5285	5.2984	4.9931	4.3267	2.5050		2.5057
H13	2.1587	3.4193	3.8997	3.4367	2.1805	1.0939	2.5773	3.5315	4.3220	4.9948	4.3429	2.5057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.813	C1	C2	H9	119.898
C1	C6	C5	119.601	C1	C6	H13	118.834
C1	O7	H8	107.886	C2	C1	C6	119.966
C2	C1	O7	122.728	C2	C3	C4	120.538
C2	C3	H10	119.236	C3	C2	H9	120.289
C3	C4	C5	119.269	C3	C4	H11	120.346
C4	C3	H10	120.226	C4	C5	C6	120.813
C4	C5	H12	119.985	C5	C4	H11	120.385
C5	C6	H13	121.565	C6	C1	O7	117.306
C6	C5	H12	119.201

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: PBEPBEultrafine/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	0.325
2	C	-0.200
3	C	-0.146
4	C	-0.142
5	C	-0.147
6	C	-0.164
7	O	-0.607
8	H	0.401
9	H	0.124
10	H	0.138
11	H	0.134
12	H	0.138
13	H	0.146

	x	y	z	Total
	-1.329	0.195	0.000	1.343
CHELPG
AIM
ESP

	x	y	z
x	11.191	-0.279	0.000
y	-0.279	12.524	0.000
z	0.000	0.000	3.452

<r²>	187.740
(<r²>)^1/2	13.702

All results from a given calculation for C6H5OH (phenol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)