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	hartrees
Energy at 0K	-307.246460
Energy at 298.15K	-307.253287
HF Energy	-307.246460
Nuclear repulsion energy	272.484311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3718	61.53
2	A'	3219	3093	5.84
3	A'	3212	3087	13.48
4	A'	3198	3074	14.44
5	A'	3190	3065	0.21
6	A'	3170	3046	13.26
7	A'	1675	1610	45.37
8	A'	1663	1599	43.98
9	A'	1545	1485	63.98
10	A'	1513	1454	27.40
11	A'	1383	1329	25.55
12	A'	1366	1313	9.80
13	A'	1310	1259	81.73
14	A'	1201	1154	135.64
15	A'	1192	1145	6.56
16	A'	1176	1130	9.33
17	A'	1102	1059	12.83
18	A'	1055	1014	4.75
19	A'	1021	981	1.37
20	A'	840	807	18.30
21	A'	631	607	0.40
22	A'	537	516	1.26
23	A'	408	392	9.96
24	A"	999	960	0.17
25	A"	978	940	0.07
26	A"	904	868	7.35
27	A"	832	799	0.01
28	A"	774	744	54.61
29	A"	710	683	29.06
30	A"	521	501	12.67
31	A"	423	407	0.34
32	A"	366	351	99.93
33	A"	232	223	0.98

Atom	x (Å)	y (Å)
C1	0.000	0.933
C2	-1.197	0.232
C3	-1.180	-1.155
C4	0.021	-1.844
C5	1.212	-1.132
C6	1.210	0.251
O7	0.049	2.294
H8	-0.849	2.634
H9	-2.138	0.770
H10	-2.116	-1.699
H11	0.030	-2.926
H12	2.156	-1.663
H13	2.129	0.820

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3870	2.3978	2.7763	2.3941	1.3885	1.3626	1.9014	2.1443	3.3765	3.8583	3.3738	2.1322
C2	1.3870		1.3868	2.4062	2.7681	2.4068	2.4096	2.4269	1.0845	2.1382	3.3873	3.8508	3.3778
C3	2.3978	1.3868		1.3840	2.3917	2.7726	3.6615	3.8029	2.1506	1.0826	2.1444	3.3738	3.8535
C4	2.7763	2.4062	1.3840		1.3874	2.4089	4.1381	4.5611	3.3903	2.1414	1.0820	2.1425	3.3972
C5	2.3941	2.7681	2.3917	1.3874		1.3835	3.6185	4.2931	3.8526	3.3755	2.1479	1.0827	2.1571
C6	1.3885	2.4068	2.7726	2.4089	1.3835		2.3498	3.1490	3.3880	3.8552	3.3890	2.1350	1.0811
O7	1.3626	2.4096	3.6615	4.1381	3.6185	2.3498		0.9604	2.6658	4.5423	5.2200	4.4829	2.5497
H8	1.9014	2.4269	3.8029	4.5611	4.2931	3.1490	0.9604		2.2656	4.5139	5.6284	5.2431	3.4874
H9	2.1443	1.0845	2.1506	3.3903	3.8526	3.3880	2.6658	2.2656		2.4694	4.2849	4.9353	4.2677
H10	3.3765	2.1382	1.0826	2.1414	3.3755	3.8552	4.5423	4.5139	2.4694		2.4715	4.2715	4.9361
H11	3.8583	3.3873	2.1444	1.0820	2.1479	3.3890	5.2200	5.6284	4.2849	2.4715		2.4726	4.2939
H12	3.3738	3.8508	3.3738	2.1425	1.0827	2.1350	4.4829	5.2431	4.9353	4.2715	2.4726		2.4829
H13	2.1322	3.3778	3.8535	3.3972	2.1571	1.0811	2.5497	3.4874	4.2677	4.9361	4.2939	2.4829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.641	C1	C2	H9	119.874
C1	C6	C5	119.466	C1	C6	H13	118.876
C1	O7	H8	108.632	C2	C1	C6	120.266
C2	C1	O7	122.413	C2	C3	C4	120.554
C2	C3	H10	119.458	C3	C2	H9	120.485
C3	C4	C5	119.305	C3	C4	H11	120.327
C4	C3	H10	119.987	C4	C5	C6	120.768
C4	C5	H12	119.808	C5	C4	H11	120.368
C5	C6	H13	121.658	C6	C1	O7	117.321
C6	C5	H12	119.424

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HSEh1PBE/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	0.212
2	C	-0.191
3	C	-0.117
4	C	-0.137
5	C	-0.104
6	C	-0.144
7	O	-0.276
8	H	0.209
9	H	0.086
10	H	0.116
11	H	0.113
12	H	0.115
13	H	0.116

	x	y	z	Total
	-1.282	0.110	0.000	1.287
CHELPG
AIM
ESP

	x	y	z
x	11.761	-0.228	0.000
y	-0.228	12.931	0.000
z	0.000	0.000	5.334

<r²>	184.604
(<r²>)^1/2	13.587

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)