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	hartrees
Energy at 0K	-53.400307
Energy at 298.15K	-53.406933
Nuclear repulsion energy	137.471190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3700	52.92
2	A'	3225	3087	6.51
3	A'	3215	3078	20.25
4	A'	3197	3060	22.76
5	A'	3183	3047	0.33
6	A'	3166	3031	12.55
7	A'	1684	1612	53.19
8	A'	1674	1602	44.18
9	A'	1528	1462	79.63
10	A'	1496	1432	29.13
11	A'	1425	1364	14.48
12	A'	1333	1276	30.51
13	A'	1296	1240	83.68
14	A'	1194	1143	140.13
15	A'	1167	1117	8.29
16	A'	1149	1100	2.53
17	A'	1087	1040	14.98
18	A'	1044	999	7.52
19	A'	978	936	0.68
20	A'	813	778	17.74
21	A'	591	565	0.56
22	A'	503	481	0.57
23	A'	390	373	11.59
24	A"	1010	967	0.16
25	A"	992	950	0.03
26	A"	915	875	7.11
27	A"	848	812	0.01
28	A"	779	745	110.94
29	A"	684	654	17.92
30	A"	509	488	17.52
31	A"	407	389	1.93
32	A"	359	344	118.01
33	A"	228	218	0.81

Atom	x (Å)	y (Å)
C1	0.000	0.955
C2	-1.224	0.239
C3	-1.204	-1.176
C4	0.022	-1.880
C5	1.238	-1.152
C6	1.236	0.260
O7	0.049	2.327
H8	-0.858	2.667
H9	-2.178	0.778
H10	-2.152	-1.722
H11	0.032	-2.973
H12	2.193	-1.683
H13	2.167	0.833

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4183	2.4480	2.8354	2.4434	1.4179	1.3729	1.9144	2.1854	3.4352	3.9282	3.4314	2.1700
C2	1.4183		1.4151	2.4582	2.8272	2.4602	2.4459	2.4550	1.0959	2.1696	3.4485	3.9211	3.4422
C3	2.4480	1.4151		1.4140	2.4420	2.8317	3.7208	3.8581	2.1834	1.0938	2.1808	3.4354	3.9239
C4	2.8354	2.4582	1.4140		1.4172	2.4608	4.2075	4.6310	3.4507	2.1796	1.0928	2.1803	3.4580
C5	2.4434	2.8272	2.4420	1.4172		1.4120	3.6762	4.3554	3.9231	3.4372	2.1844	1.0939	2.1909
C6	1.4179	2.4602	2.8317	2.4608	1.4120		2.3833	3.1897	3.4532	3.9255	3.4504	2.1670	1.0924
O7	1.3729	2.4459	3.7208	4.2075	3.6762	2.3833		0.9687	2.7132	4.6092	5.3002	4.5480	2.5917
H8	1.9144	2.4550	3.8581	4.6310	4.3554	3.1897	0.9687		2.3040	4.5756	5.7091	5.3137	3.5372
H9	2.1854	1.0959	2.1834	3.4507	3.9231	3.4532	2.7132	2.3040		2.5006	4.3535	5.0171	4.3450
H10	3.4352	2.1696	1.0938	2.1796	3.4372	3.9255	4.6092	4.5756	2.5006		2.5162	4.3456	5.0177
H11	3.9282	3.4485	2.1808	1.0928	2.1844	3.4504	5.3002	5.7091	4.3535	2.5162		2.5172	4.3635
H12	3.4314	3.9211	3.4354	2.1803	1.0939	2.1670	4.5480	5.3137	5.0171	4.3456	2.5172		2.5163
H13	2.1700	3.4422	3.9239	3.4580	2.1909	1.0924	2.5917	3.5372	4.3450	5.0177	4.3635	2.5163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.534	C1	C2	H9	120.190
C1	C6	C5	119.406	C1	C6	H13	119.069
C1	O7	H8	108.444	C2	C1	C6	120.322
C2	C1	O7	122.391	C2	C3	C4	120.664
C2	C3	H10	119.160	C3	C2	H9	120.276
C3	C4	C5	119.202	C3	C4	H11	120.363
C4	C3	H10	120.176	C4	C5	C6	120.872
C4	C5	H12	119.970	C5	C4	H11	120.435
C5	C6	H13	121.525	C6	C1	O7	117.288
C6	C5	H12	119.158

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B1B95/CEP-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	-0.108
2	C	-0.252
3	C	-0.325
4	C	-0.277
5	C	-0.336
6	C	-0.250
7	O	-0.308
8	H	0.398
9	H	0.278
10	H	0.289
11	H	0.294
12	H	0.288
13	H	0.311

	x	y	z	Total
	-1.425	-0.039	0.000	1.426
CHELPG
AIM
ESP

	x	y	z
x	11.087	-0.235	0.000
y	-0.235	12.356	0.000
z	0.000	0.000	4.364

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)