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	hartrees
Energy at 0K	-307.388198
Energy at 298.15K	-307.395027
Nuclear repulsion energy	269.604865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3529	25.62
2	A'	3238	3115	5.25
3	A'	3225	3102	25.08
4	A'	3208	3086	27.97
5	A'	3199	3077	0.24
6	A'	3181	3060	15.27
7	A'	1671	1607	27.57
8	A'	1653	1590	33.44
9	A'	1557	1498	36.72
10	A'	1524	1466	21.55
11	A'	1400	1347	21.33
12	A'	1381	1328	3.85
13	A'	1295	1246	31.61
14	A'	1225	1178	4.04
15	A'	1219	1172	0.51
16	A'	1189	1144	202.78
17	A'	1111	1069	22.78
18	A'	1060	1019	4.04
19	A'	1033	994	3.88
20	A'	831	799	25.14
21	A'	649	625	0.28
22	A'	543	522	2.44
23	A'	399	384	12.77
24	A"	1017	979	0.35
25	A"	987	949	0.07
26	A"	916	882	7.08
27	A"	850	817	0.00
28	A"	780	750	70.77
29	A"	716	688	19.71
30	A"	522	502	8.25
31	A"	432	416	0.00
32	A"	364	350	170.26
33	A"	237	228	0.44

Atom	x (Å)	y (Å)
C1	0.000	0.934
C2	-1.212	0.233
C3	-1.198	-1.167
C4	0.015	-1.864
C5	1.221	-1.149
C6	1.220	0.247
O7	0.064	2.326
H8	-0.826	2.728
H9	-2.156	0.771
H10	-2.138	-1.709
H11	0.023	-2.949
H12	2.167	-1.681
H13	2.141	0.819

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4001	2.4187	2.7982	2.4146	1.3999	1.3933	1.9745	2.1624	3.3999	3.8829	3.3965	2.1436
C2	1.4001		1.3998	2.4292	2.7978	2.4315	2.4512	2.5243	1.0873	2.1516	3.4123	3.8833	3.4030
C3	2.4187	1.3998		1.3989	2.4192	2.8010	3.7139	3.9122	2.1623	1.0855	2.1594	3.4042	3.8843
C4	2.7982	2.4292	1.3989		1.4022	2.4308	4.1903	4.6679	3.4145	2.1590	1.0847	2.1600	3.4226
C5	2.4146	2.7978	2.4192	1.4022		1.3962	3.6627	4.3839	3.8851	3.4060	2.1626	1.0855	2.1717
C6	1.3999	2.4315	2.8010	2.4308	1.3962		2.3787	3.2153	3.4165	3.8864	3.4129	2.1485	1.0836
O7	1.3933	2.4512	3.7139	4.1903	3.6627	2.3787		0.9763	2.7102	4.5968	5.2749	4.5257	2.5663
H8	1.9745	2.5243	3.9122	4.6679	4.3839	3.2153	0.9763		2.3654	4.6265	5.7392	5.3288	3.5279
H9	2.1624	1.0873	2.1623	3.4145	3.8851	3.4165	2.7102	2.3654		2.4804	4.3109	4.9706	4.2970
H10	3.3999	2.1516	1.0855	2.1590	3.4060	3.8864	4.5968	4.6265	2.4804		2.4910	4.3058	4.9697
H11	3.8829	3.4123	2.1594	1.0847	2.1626	3.4129	5.2749	5.7392	4.3109	2.4910		2.4916	4.3220
H12	3.3965	3.8833	3.4042	2.1600	1.0855	2.1485	4.5257	5.3288	4.9706	4.3058	2.4916		2.4998
H13	2.1436	3.4030	3.8843	3.4226	2.1717	1.0836	2.5663	3.5279	4.2970	4.9697	4.3220	2.4998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.502	C1	C2	H9	120.241
C1	C6	C5	119.444	C1	C6	H13	118.792
C1	O7	H8	111.662	C2	C1	C6	120.548
C2	C1	O7	122.683	C2	C3	C4	120.446
C2	C3	H10	119.393	C3	C2	H9	120.257
C3	C4	C5	119.457	C3	C4	H11	120.263
C4	C3	H10	120.161	C4	C5	C6	120.603
C4	C5	H12	119.985	C5	C4	H11	120.280
C5	C6	H13	121.764	C6	C1	O7	116.769
C6	C5	H12	119.412

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYP/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	0.253
2	C	-0.135
3	C	-0.135
4	C	-0.122
5	C	-0.135
6	C	-0.107
7	O	-0.627
8	H	0.369
9	H	0.117
10	H	0.127
11	H	0.124
12	H	0.128
13	H	0.141

	x	y	z	Total
	-1.558	-0.253	0.000	1.578
CHELPG
AIM
ESP

	x	y	z
x	10.779	-0.300	0.000
y	-0.300	12.023	-0.001
z	0.000	-0.001	2.955

<r²>	188.150
(<r²>)^1/2	13.717

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)