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	hartrees
Energy at 0K	-51.977858
Energy at 298.15K	-51.984908
Nuclear repulsion energy	137.929583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4095	3692	63.99
2	A'	3429	3091	12.83
3	A'	3414	3078	46.58
4	A'	3394	3059	53.58
5	A'	3376	3043	4.40
6	A'	3362	3030	12.15
7	A'	1802	1625	42.04
8	A'	1787	1611	44.96
9	A'	1653	1490	61.19
10	A'	1615	1456	20.91
11	A'	1484	1338	18.37
12	A'	1400	1262	14.66
13	A'	1359	1225	60.35
14	A'	1295	1167	15.57
15	A'	1279	1153	53.57
16	A'	1248	1125	139.22
17	A'	1173	1057	24.50
18	A'	1117	1007	10.74
19	A'	1076	970	2.20
20	A'	868	783	27.05
21	A'	671	605	0.43
22	A'	561	506	2.40
23	A'	419	378	15.88
24	A"	1146	1033	0.61
25	A"	1130	1018	0.00
26	A"	1044	941	9.17
27	A"	970	875	0.04
28	A"	876	790	136.81
29	A"	767	691	20.03
30	A"	562	507	17.53
31	A"	461	415	0.68
32	A"	276	248	193.90
33	A"	256	231	6.23

Atom	x (Å)	y (Å)
C1	0.000	0.938
C2	-1.221	0.239
C3	-1.206	-1.172
C4	0.014	-1.875
C5	1.229	-1.154
C6	1.229	0.252
O7	0.061	2.329
H8	-0.790	2.761
H9	-2.158	0.773
H10	-2.139	-1.710
H11	0.021	-2.951
H12	2.167	-1.683
H13	2.143	0.817

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4070	2.4303	2.8128	2.4264	1.4072	1.3922	1.9870	2.1646	3.4042	3.8894	3.4012	2.1465
C2	1.4070		1.4109	2.4478	2.8180	2.4495	2.4522	2.5589	1.0788	2.1543	3.4233	3.8956	3.4133
C3	2.4303	1.4109		1.4075	2.4345	2.8201	3.7232	3.9552	2.1656	1.0775	2.1610	3.4118	3.8949
C4	2.8128	2.4478	1.4075		1.4124	2.4490	4.2039	4.7051	3.4245	2.1595	1.0767	2.1622	3.4320
C5	2.4264	2.8180	2.4345	1.4124		1.4060	3.6735	4.4052	3.8968	3.4136	2.1654	1.0776	2.1730
C6	1.4072	2.4495	2.8201	2.4490	1.4060		2.3826	3.2206	3.4267	3.8976	3.4233	2.1506	1.0751
O7	1.3922	2.4522	3.7232	4.2039	3.6735	2.3826		0.9550	2.7108	4.5996	5.2804	4.5312	2.5728
H8	1.9870	2.5589	3.9552	4.7051	4.4052	3.2206	0.9550		2.4136	4.6703	5.7698	5.3385	3.5190
H9	2.1646	1.0788	2.1656	3.4245	3.8968	3.4267	2.7108	2.4136		2.4828	4.3148	4.9743	4.3015
H10	3.4042	2.1543	1.0775	2.1595	3.4136	3.8976	4.5996	4.6703	2.4828		2.4914	4.3070	4.9724
H11	3.8894	3.4233	2.1610	1.0767	2.1654	3.4233	5.2804	5.7698	4.3148	2.4914		2.4935	4.3249
H12	3.4012	3.8956	3.4118	2.1622	1.0776	2.1506	4.5312	5.3385	4.9743	4.3070	2.4935		2.5002
H13	2.1465	3.4133	3.8949	3.4320	2.1730	1.0751	2.5728	3.5190	4.3015	4.9724	4.3249	2.5002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.182	C1	C2	H9	120.529
C1	C6	C5	119.191	C1	C6	H13	119.093
C1	O7	H8	114.386	C2	C1	C6	121.013
C2	C1	O7	122.328	C2	C3	C4	120.567
C2	C3	H10	119.328	C3	C2	H9	120.290
C3	C4	C5	119.381	C3	C4	H11	120.316
C4	C3	H10	120.105	C4	C5	C6	120.666
C4	C5	H12	119.940	C5	C4	H11	120.303
C5	C6	H13	121.716	C6	C1	O7	116.659
C6	C5	H12	119.394

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/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	-0.072
2	C	-0.174
3	C	-0.265
4	C	-0.242
5	C	-0.273
6	C	-0.179
7	O	-0.458
8	H	0.393
9	H	0.246
10	H	0.245
11	H	0.253
12	H	0.245
13	H	0.281

	x	y	z	Total
	-1.719	-0.674	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	10.605	-0.251	0.000
y	-0.251	11.429	0.000
z	0.000	0.000	4.031

<r²>	152.905
(<r²>)^1/2	12.365

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)