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	hartrees
Energy at 0K	-53.461035
Energy at 298.15K	-53.467627
Nuclear repulsion energy	137.071757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3671	40.07
2	A'	3199	3090	7.92
3	A'	3189	3080	24.78
4	A'	3170	3062	27.53
5	A'	3156	3048	0.57
6	A'	3140	3032	12.90
7	A'	1659	1602	32.09
8	A'	1649	1592	56.23
9	A'	1517	1465	60.82
10	A'	1491	1439	33.30
11	A'	1393	1345	17.75
12	A'	1342	1296	25.30
13	A'	1267	1224	83.43
14	A'	1197	1156	142.65
15	A'	1172	1132	7.44
16	A'	1154	1115	3.23
17	A'	1084	1047	13.36
18	A'	1037	1001	8.35
19	A'	984	950	0.07
20	A'	808	781	21.80
21	A'	605	584	0.47
22	A'	512	495	1.10
23	A'	396	382	10.58
24	A"	997	963	0.14
25	A"	980	946	0.03
26	A"	902	871	6.51
27	A"	841	812	0.08
28	A"	772	745	122.22
29	A"	679	655	14.29
30	A"	508	491	18.41
31	A"	410	396	1.30
32	A"	324	313	113.83
33	A"	229	221	0.81

Atom	x (Å)	y (Å)
C1	0.000	0.954
C2	-1.228	0.239
C3	-1.208	-1.179
C4	0.021	-1.885
C5	1.240	-1.156
C6	1.239	0.259
O7	0.052	2.338
H8	-0.859	2.680
H9	-2.182	0.780
H10	-2.156	-1.726
H11	0.030	-2.978
H12	2.196	-1.689
H13	2.170	0.832

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4205	2.4511	2.8382	2.4466	1.4203	1.3855	1.9287	2.1887	3.4397	3.9319	3.4359	2.1737
C2	1.4205		1.4183	2.4635	2.8344	2.4669	2.4585	2.4690	1.0967	2.1738	3.4545	3.9292	3.4494
C3	2.4511	1.4183		1.4171	2.4480	2.8387	3.7362	3.8752	2.1877	1.0947	2.1841	3.4420	3.9317
C4	2.8382	2.4635	1.4171		1.4202	2.4660	4.2228	4.6490	3.4570	2.1828	1.0937	2.1838	3.4641
C5	2.4466	2.8344	2.4480	1.4202		1.4151	3.6900	4.3727	3.9311	3.4436	2.1875	1.0948	2.1947
C6	1.4203	2.4669	2.8387	2.4660	1.4151		2.3936	3.2037	3.4603	3.9335	3.4560	2.1707	1.0931
O7	1.3855	2.4585	3.7362	4.2228	3.6900	2.3936		0.9735	2.7237	4.6257	5.3164	4.5622	2.5989
H8	1.9287	2.4690	3.8752	4.6490	4.3727	3.2037	0.9735		2.3154	4.5937	5.7281	5.3315	3.5488
H9	2.1887	1.0967	2.1877	3.4570	3.9311	3.4603	2.7237	2.3154		2.5065	4.3608	5.0259	4.3524
H10	3.4397	2.1738	1.0947	2.1828	3.4436	3.9335	4.6257	4.5937	2.5065		2.5194	4.3523	5.0264
H11	3.9319	3.4545	2.1841	1.0937	2.1875	3.4560	5.3164	5.7281	4.3608	2.5194		2.5204	4.3702
H12	3.4359	3.9292	3.4420	2.1838	1.0948	2.1707	4.5622	5.3315	5.0259	4.3523	2.5204		2.5212
H13	2.1737	3.4494	3.9317	3.4641	2.1947	1.0931	2.5989	3.5488	4.3524	5.0264	4.3702	2.5212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.405	C1	C2	H9	120.251
C1	C6	C5	119.281	C1	C6	H13	119.157
C1	O7	H8	108.424	C2	C1	C6	120.548
C2	C1	O7	122.357	C2	C3	C4	120.649
C2	C3	H10	119.205	C3	C2	H9	120.343
C3	C4	C5	119.262	C3	C4	H11	120.346
C4	C3	H10	120.145	C4	C5	C6	120.855
C4	C5	H12	119.962	C5	C4	H11	120.392
C5	C6	H13	121.562	C6	C1	O7	117.095
C6	C5	H12	119.184

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYP/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	-0.056
2	C	-0.267
3	C	-0.326
4	C	-0.277
5	C	-0.336
6	C	-0.266
7	O	-0.322
8	H	0.387
9	H	0.279
10	H	0.289
11	H	0.294
12	H	0.288
13	H	0.313

	x	y	z	Total
	-1.396	-0.142	0.000	1.403
CHELPG
AIM
ESP

	x	y	z
x	11.309	-0.244	-0.001
y	-0.244	12.590	0.000
z	-0.001	0.000	4.432

<r²>	153.216
(<r²>)^1/2	12.378

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)