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	hartrees
Energy at 0K	-307.272771
Energy at 298.15K	-307.279419
Nuclear repulsion energy	267.438232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3470	13.24
2	A'	3154	3130	7.46
3	A'	3141	3117	31.98
4	A'	3123	3099	34.36
5	A'	3114	3090	0.32
6	A'	3096	3072	17.81
7	A'	1605	1593	19.50
8	A'	1588	1576	33.59
9	A'	1507	1496	26.47
10	A'	1477	1466	21.09
11	A'	1364	1353	22.42
12	A'	1345	1335	1.69
13	A'	1249	1239	16.24
14	A'	1193	1184	2.55
15	A'	1187	1178	0.39
16	A'	1154	1145	199.67
17	A'	1078	1070	20.54
18	A'	1026	1018	2.98
19	A'	1000	992	4.85
20	A'	800	794	24.49
21	A'	630	626	0.26
22	A'	525	521	2.64
23	A'	386	383	11.61
24	A"	969	962	0.24
25	A"	939	932	0.07
26	A"	873	866	4.81
27	A"	813	806	0.00
28	A"	748	742	60.26
29	A"	690	684	15.18
30	A"	503	499	7.92
31	A"	417	414	0.09
32	A"	373	370	151.92
33	A"	227	225	0.24

Atom	x (Å)	y (Å)
C1	0.000	0.941
C2	-1.222	0.234
C3	-1.208	-1.176
C4	0.015	-1.878
C5	1.230	-1.158
C6	1.230	0.248
O7	0.068	2.348
H8	-0.842	2.736
H9	-2.173	0.777
H10	-2.155	-1.721
H11	0.022	-2.970
H12	2.182	-1.694
H13	2.157	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4115	2.4368	2.8188	2.4325	1.4110	1.4091	1.9835	2.1791	3.4248	3.9111	3.4211	2.1607
C2	1.4115		1.4099	2.4475	2.8194	2.4515	2.4764	2.5310	1.0949	2.1666	3.4373	3.9124	3.4302
C3	2.4368	1.4099		1.4097	2.4376	2.8230	3.7476	3.9293	2.1780	1.0930	2.1752	3.4296	3.9137
C4	2.8188	2.4475	1.4097		1.4126	2.4493	4.2266	4.6935	3.4399	2.1751	1.0922	2.1758	3.4475
C5	2.4325	2.8194	2.4376	1.4126		1.4065	3.6937	4.4114	3.9143	3.4313	2.1782	1.0930	2.1870
C6	1.4110	2.4515	2.8230	2.4493	1.4065		2.3996	3.2376	3.4433	3.9160	3.4381	2.1635	1.0910
O7	1.4091	2.4764	3.7476	4.2266	3.6937	2.3996		0.9893	2.7368	4.6368	5.3187	4.5617	2.5873
H8	1.9835	2.5310	3.9293	4.6935	4.4114	3.2376	0.9893		2.3689	4.6470	5.7718	5.3643	3.5582
H9	2.1791	1.0949	2.1780	3.4399	3.9143	3.4433	2.7368	2.3689		2.4980	4.3423	5.0073	4.3306
H10	3.4248	2.1666	1.0930	2.1751	3.4313	3.9160	4.6368	4.6470	2.4980		2.5094	4.3375	5.0067
H11	3.9111	3.4373	2.1752	1.0922	2.1782	3.4381	5.3187	5.7718	4.3423	2.5094		2.5098	4.3529
H12	3.4211	3.9124	3.4296	2.1758	1.0930	2.1635	4.5617	5.3643	5.0073	4.3375	2.5098		2.5164
H13	2.1607	3.4302	3.9137	3.4475	2.1870	1.0910	2.5873	3.5582	4.3306	5.0067	4.3529	2.5164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.462	C1	C2	H9	120.257
C1	C6	C5	119.385	C1	C6	H13	118.885
C1	O7	H8	110.356	C2	C1	C6	120.587
C2	C1	O7	122.795	C2	C3	C4	120.461
C2	C3	H10	119.362	C3	C2	H9	120.282
C3	C4	C5	119.467	C3	C4	H11	120.252
C4	C3	H10	120.178	C4	C5	C6	120.639
C4	C5	H12	119.996	C5	C4	H11	120.282
C5	C6	H13	121.731	C6	C1	O7	116.618
C6	C5	H12	119.365

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: BLYP/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	0.230
2	C	-0.105
3	C	-0.109
4	C	-0.090
5	C	-0.109
6	C	-0.078
7	O	-0.574
8	H	0.351
9	H	0.087
10	H	0.097
11	H	0.093
12	H	0.098
13	H	0.109

	x	y	z	Total
	-1.503	-0.140	0.000	1.509
CHELPG
AIM
ESP

	x	y	z
x	11.140	-0.325	-0.000
y	-0.325	12.624	-0.001
z	-0.000	-0.001	2.990

<r²>	190.851
(<r²>)^1/2	13.815

All results from a given calculation for C6H5OH (phenol)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)