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	hartrees
Energy at 0K	-307.476371
Energy at 298.15K	-307.483198
HF Energy	-307.476371
Nuclear repulsion energy	272.555965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3898	3729	64.12
2	A'	3230	3089	7.05
3	A'	3221	3081	14.25
4	A'	3210	3070	13.77
5	A'	3201	3062	0.03
6	A'	3184	3045	12.41
7	A'	1681	1608	48.04
8	A'	1670	1597	45.12
9	A'	1552	1485	63.51
10	A'	1517	1451	25.12
11	A'	1383	1323	28.13
12	A'	1349	1291	7.26
13	A'	1309	1253	98.31
14	A'	1207	1154	74.58
15	A'	1204	1152	49.21
16	A'	1179	1127	17.97
17	A'	1107	1059	11.28
18	A'	1058	1012	5.69
19	A'	1024	979	1.62
20	A'	842	806	18.93
21	A'	634	606	0.36
22	A'	541	518	1.75
23	A'	414	396	9.55
24	A"	1006	962	0.25
25	A"	989	946	0.05
26	A"	913	874	8.14
27	A"	841	805	0.07
28	A"	775	742	51.78
29	A"	702	671	34.45
30	A"	521	498	13.67
31	A"	423	405	0.48
32	A"	349	334	97.18
33	A"	229	220	1.41

Atom	x (Å)	y (Å)
C1	0.000	0.932
C2	-1.197	0.231
C3	-1.180	-1.154
C4	0.021	-1.843
C5	1.212	-1.132
C6	1.209	0.250
O7	0.050	2.294
H8	-0.843	2.643
H9	-2.139	0.765
H10	-2.116	-1.694
H11	0.030	-2.924
H12	2.156	-1.659
H13	2.130	0.815

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3868	2.3968	2.7753	2.3935	1.3878	1.3627	1.9075	2.1459	3.3730	3.8557	3.3707	2.1330
C2	1.3868		1.3859	2.4055	2.7677	2.4058	2.4098	2.4376	1.0834	2.1342	3.3850	3.8489	3.3775
C3	2.3968	1.3859		1.3840	2.3916	2.7712	3.6608	3.8125	2.1463	1.0811	2.1432	3.3735	3.8515
C4	2.7753	2.4055	1.3840		1.3871	2.4074	4.1371	4.5688	3.3869	2.1421	1.0804	2.1429	3.3938
C5	2.3935	2.7677	2.3916	1.3871		1.3826	3.6176	4.2982	3.8511	3.3751	2.1462	1.0812	2.1533
C6	1.3878	2.4058	2.7712	2.4074	1.3826		2.3492	3.1520	3.3877	3.8522	3.3860	2.1315	1.0805
O7	1.3627	2.4098	3.6608	4.1371	3.6176	2.3492		0.9586	2.6699	4.5385	5.2174	4.4790	2.5518
H8	1.9075	2.4376	3.8125	4.5688	4.2982	3.1520	0.9586		2.2819	4.5207	5.6348	5.2443	3.4896
H9	2.1459	1.0834	2.1463	3.3869	3.8511	3.3877	2.6699	2.2819		2.4600	4.2795	4.9323	4.2695
H10	3.3730	2.1342	1.0811	2.1421	3.3751	3.8522	4.5385	4.5207	2.4600		2.4731	4.2721	4.9325
H11	3.8557	3.3850	2.1432	1.0804	2.1462	3.3860	5.2174	5.6348	4.2795	2.4731		2.4734	4.2886
H12	3.3707	3.8489	3.3735	2.1429	1.0812	2.1315	4.4790	5.2443	4.9323	4.2721	2.4734		2.4750
H13	2.1330	3.3775	3.8515	3.3938	2.1533	1.0805	2.5518	3.4896	4.2695	4.9325	4.2886	2.4750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.642	C1	C2	H9	120.124
C1	C6	C5	119.528	C1	C6	H13	119.050
C1	O7	H8	109.285	C2	C1	C6	120.242
C2	C1	O7	122.435	C2	C3	C4	120.552
C2	C3	H10	119.272	C3	C2	H9	120.234
C3	C4	C5	119.313	C3	C4	H11	120.333
C4	C3	H10	120.176	C4	C5	C6	120.723
C4	C5	H12	119.983	C5	C4	H11	120.354
C5	C6	H13	121.422	C6	C1	O7	117.323
C6	C5	H12	119.294

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: wB97X-D/aug-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	0.941
2	C	-0.893
3	C	-0.386
4	C	-0.633
5	C	-0.349
6	C	-1.097
7	O	-0.721
8	H	0.102
9	H	0.774
10	H	0.460
11	H	0.551
12	H	0.486
13	H	0.767

	x	y	z	Total
	-1.276	-0.014	0.000	1.276
CHELPG
AIM
ESP

	x	y	z
x	12.307	-0.195	0.000
y	-0.195	13.552	0.000
z	0.000	0.000	6.903

<r²>	184.702
(<r²>)^1/2	13.591

All results from a given calculation for C6H5OH (phenol)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)