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	hartrees
Energy at 0K	-307.468423
Energy at 298.15K	-307.475051
Nuclear repulsion energy	269.739169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3653	38.98
2	A'	3120	3111	7.21
3	A'	3113	3104	22.98
4	A'	3099	3090	21.75
5	A'	3091	3081	0.13
6	A'	3072	3063	16.84
7	A'	1586	1581	22.86
8	A'	1575	1570	45.65
9	A'	1486	1482	37.67
10	A'	1462	1458	26.31
11	A'	1343	1339	26.47
12	A'	1320	1316	3.86
13	A'	1236	1232	54.57
14	A'	1165	1161	1.62
15	A'	1161	1158	125.26
16	A'	1154	1150	46.36
17	A'	1065	1062	13.04
18	A'	1015	1012	2.95
19	A'	991	988	4.74
20	A'	803	800	20.36
21	A'	619	617	0.32
22	A'	523	521	2.00
23	A'	394	393	8.92
24	A"	951	948	0.12
25	A"	929	926	0.08
26	A"	861	858	5.12
27	A"	794	792	0.00
28	A"	739	737	50.93
29	A"	682	680	22.31
30	A"	499	498	12.03
31	A"	410	408	0.48
32	A"	363	362	92.87
33	A"	222	221	0.56

Atom	x (Å)	y (Å)
C1	0.000	0.942
C2	-1.209	0.231
C3	-1.193	-1.168
C4	0.021	-1.864
C5	1.224	-1.145
C6	1.222	0.252
O7	0.052	2.324
H8	-0.857	2.670
H9	-2.158	0.770
H10	-2.136	-1.713
H11	0.030	-2.951
H12	2.174	-1.675
H13	2.148	0.820

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4030	2.4245	2.8063	2.4196	1.4032	1.3823	1.9290	2.1644	3.4072	3.8937	3.4029	2.1519
C2	1.4030		1.3996	2.4296	2.7955	2.4311	2.4433	2.4646	1.0905	2.1532	3.4154	3.8839	3.4092
C3	2.4245	1.3996		1.3990	2.4171	2.8013	3.7073	3.8535	2.1649	1.0883	2.1623	3.4053	3.8885
C4	2.8063	2.4296	1.3990		1.4016	2.4329	4.1877	4.6186	3.4179	2.1615	1.0873	2.1617	3.4253
C5	2.4196	2.7955	2.4171	1.4016		1.3968	3.6612	4.3459	3.8860	3.4070	2.1650	1.0884	2.1719
C6	1.4032	2.4311	2.8013	2.4329	1.3968		2.3791	3.1890	3.4186	3.8897	3.4175	2.1499	1.0873
O7	1.3823	2.4433	3.7073	4.1877	3.6612	2.3791		0.9729	2.7011	4.5910	5.2749	4.5273	2.5797
H8	1.9290	2.4646	3.8535	4.6186	4.3459	3.1890	0.9729		2.3029	4.5658	5.6913	5.2986	3.5292
H9	2.1644	1.0905	2.1649	3.4179	3.8860	3.4186	2.7011	2.3029		2.4827	4.3167	4.9743	4.3063
H10	3.4072	2.1532	1.0883	2.1615	3.4070	3.8897	4.5910	4.5658	2.4827		2.4949	4.3099	4.9768
H11	3.8937	3.4154	2.1623	1.0873	2.1650	3.4175	5.2749	5.6913	4.3167	2.4949		2.4948	4.3257
H12	3.4029	3.8839	3.4053	2.1617	1.0884	2.1499	4.5273	5.2986	4.9743	4.3099	2.4948		2.4959
H13	2.1519	3.4092	3.8885	3.4253	2.1719	1.0873	2.5797	3.5292	4.3063	4.9768	4.3257	2.4959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.784	C1	C2	H9	119.939
C1	C6	C5	119.569	C1	C6	H13	119.001
C1	O7	H8	108.729	C2	C1	C6	120.071
C2	C1	O7	122.609	C2	C3	C4	120.488
C2	C3	H10	119.342	C3	C2	H9	120.277
C3	C4	C5	119.320	C3	C4	H11	120.321
C4	C3	H10	120.170	C4	C5	C6	120.769
C4	C5	H12	119.968	C5	C4	H11	120.359
C5	C6	H13	121.430	C6	C1	O7	117.320
C6	C5	H12	119.263

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: BLYP/cc-pVTZ

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	0.206
2	C	-0.162
3	C	-0.089
4	C	-0.105
5	C	-0.077
6	C	-0.112
7	O	-0.276
8	H	0.203
9	H	0.062
10	H	0.088
11	H	0.084
12	H	0.087
13	H	0.089

	x	y	z	Total
	-1.252	0.121	0.000	1.258
CHELPG
AIM
ESP

	x	y	z
x	12.304	-0.269	-0.001
y	-0.269	13.687	-0.003
z	-0.001	-0.003	5.404

<r²>	188.379
(<r²>)^1/2	13.725

All results from a given calculation for C6H5OH (phenol)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)