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	hartrees
Energy at 0K	-307.414321
Energy at 298.15K	-307.421064
Nuclear repulsion energy	272.328686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3719	58.85
2	A'	3218	3090	5.83
3	A'	3212	3083	17.71
4	A'	3197	3069	17.89
5	A'	3188	3061	0.19
6	A'	3167	3041	15.32
7	A'	1675	1608	45.49
8	A'	1662	1596	42.86
9	A'	1537	1476	66.49
10	A'	1507	1447	28.73
11	A'	1381	1326	23.97
12	A'	1356	1302	15.07
13	A'	1307	1255	81.26
14	A'	1200	1152	135.67
15	A'	1187	1139	9.42
16	A'	1173	1126	8.81
17	A'	1097	1053	13.93
18	A'	1050	1008	4.71
19	A'	1008	968	0.57
20	A'	834	801	19.05
21	A'	622	597	0.39
22	A'	529	508	1.03
23	A'	400	384	10.55
24	A"	985	946	0.02
25	A"	964	925	0.06
26	A"	885	849	6.04
27	A"	821	788	0.00
28	A"	761	731	67.82
29	A"	697	669	21.34
30	A"	514	494	13.08
31	A"	417	400	0.54
32	A"	354	340	111.24
33	A"	230	221	0.88

Atom	x (Å)	y (Å)
C1	0.000	0.938
C2	-1.198	0.231
C3	-1.181	-1.157
C4	0.021	-1.847
C5	1.214	-1.133
C6	1.210	0.252
O7	0.049	2.295
H8	-0.848	2.638
H9	-2.142	0.767
H10	-2.120	-1.698
H11	0.031	-2.929
H12	2.160	-1.660
H13	2.131	0.821

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3911	2.4052	2.7853	2.4002	1.3913	1.3583	1.8998	2.1487	3.3827	3.8675	3.3784	2.1340
C2	1.3911		1.3881	2.4094	2.7703	2.4084	2.4117	2.4328	1.0854	2.1379	3.3908	3.8535	3.3806
C3	2.4052	1.3881		1.3866	2.3950	2.7759	3.6651	3.8101	2.1503	1.0832	2.1473	3.3789	3.8579
C4	2.7853	2.4094	1.3866		1.3900	2.4126	4.1428	4.5690	3.3930	2.1462	1.0821	2.1468	3.4014
C5	2.4002	2.7703	2.3950	1.3900		1.3847	3.6207	4.2976	3.8558	3.3809	2.1509	1.0832	2.1584
C6	1.3913	2.4084	2.7759	2.4126	1.3847		2.3506	3.1511	3.3915	3.8591	3.3929	2.1346	1.0821
O7	1.3583	2.4117	3.6651	4.1428	3.6207	2.3506		0.9595	2.6712	4.5443	5.2248	4.4834	2.5512
H8	1.8998	2.4328	3.8101	4.5690	4.2976	3.1511	0.9595		2.2755	4.5192	5.6366	5.2458	3.4889
H9	2.1487	1.0854	2.1503	3.3930	3.8558	3.3915	2.6712	2.2755		2.4650	4.2875	4.9389	4.2729
H10	3.3827	2.1379	1.0832	2.1462	3.3809	3.8591	4.5443	4.5192	2.4650		2.4782	4.2798	4.9409
H11	3.8675	3.3908	2.1473	1.0821	2.1509	3.3929	5.2248	5.6366	4.2875	2.4782		2.4787	4.2982
H12	3.3784	3.8535	3.3789	2.1468	1.0832	2.1346	4.4834	5.2458	4.9389	4.2798	2.4787		2.4811
H13	2.1340	3.3806	3.8579	3.4014	2.1584	1.0821	2.5512	3.4889	4.2729	4.9409	4.2982	2.4811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.869	C1	C2	H9	119.863
C1	C6	C5	119.677	C1	C6	H13	118.726
C1	O7	H8	108.886	C2	C1	C6	119.902
C2	C1	O7	122.607	C2	C3	C4	120.534
C2	C3	H10	119.283	C3	C2	H9	120.268
C3	C4	C5	119.217	C3	C4	H11	120.364
C4	C3	H10	120.183	C4	C5	C6	120.801
C4	C5	H12	119.951	C5	C4	H11	120.419
C5	C6	H13	121.597	C6	C1	O7	117.491
C6	C5	H12	119.248

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B1B95/6-311G**

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	0.148
2	C	-0.139
3	C	-0.110
4	C	-0.115
5	C	-0.106
6	C	-0.104
7	O	-0.366
8	H	0.251
9	H	0.102
10	H	0.107
11	H	0.104
12	H	0.108
13	H	0.119

	x	y	z	Total
	-1.342	0.073	0.000	1.344
CHELPG
AIM
ESP

	x	y	z
x	11.301	-0.246	0.000
y	-0.246	12.416	0.000
z	0.000	0.000	4.440

<r²>	184.678
(<r²>)^1/2	13.590

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₆H₅OH (phenol)