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	hartrees
Energy at 0K	-307.375181
Energy at 298.15K	-307.381962
Nuclear repulsion energy	270.854316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3681	59.88
2	A'	3221	3108	4.54
3	A'	3214	3102	15.65
4	A'	3199	3087	15.82
5	A'	3190	3079	0.23
6	A'	3169	3058	14.22
7	A'	1677	1618	56.38
8	A'	1662	1604	33.50
9	A'	1535	1482	67.27
10	A'	1502	1450	27.29
11	A'	1398	1349	20.74
12	A'	1347	1300	18.15
13	A'	1312	1266	78.05
14	A'	1200	1158	128.49
15	A'	1178	1137	6.44
16	A'	1165	1124	4.11
17	A'	1092	1054	12.82
18	A'	1049	1012	4.87
19	A'	1008	972	0.58
20	A'	835	806	17.52
21	A'	625	603	0.40
22	A'	532	513	1.05
23	A'	403	389	9.82
24	A"	992	957	0.19
25	A"	969	935	0.05
26	A"	892	861	6.55
27	A"	823	794	0.01
28	A"	767	740	47.39
29	A"	703	679	20.97
30	A"	519	501	9.23
31	A"	420	405	0.16
32	A"	372	359	106.16
33	A"	232	224	0.75

Atom	x (Å)	y (Å)
C1	0.000	0.945
C2	-1.204	0.233
C3	-1.188	-1.162
C4	0.021	-1.857
C5	1.220	-1.139
C6	1.217	0.254
O7	0.050	2.305
H8	-0.856	2.644
H9	-2.157	0.772
H10	-2.135	-1.708
H11	0.031	-2.949
H12	2.175	-1.670
H13	2.146	0.827

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3993	2.4196	2.8028	2.4151	1.3997	1.3608	1.9019	2.1639	3.4054	3.8943	3.4016	2.1490
C2	1.3993		1.3954	2.4229	2.7854	2.4211	2.4224	2.4362	1.0947	2.1522	3.4129	3.8780	3.4022
C3	2.4196	1.3954		1.3945	2.4081	2.7906	3.6821	3.8210	2.1636	1.0925	2.1625	3.4008	3.8819
C4	2.8028	2.4229	1.3945		1.3976	2.4258	4.1627	4.5859	3.4143	2.1610	1.0915	2.1617	3.4229
C5	2.4151	2.7854	2.4081	1.3976		1.3924	3.6375	4.3148	3.8801	3.4025	2.1656	1.0926	2.1725
C6	1.3997	2.4211	2.7906	2.4258	1.3924		2.3604	3.1637	3.4133	3.8831	3.4148	2.1490	1.0915
O7	1.3608	2.4224	3.6821	4.1627	3.6375	2.3604		0.9667	2.6873	4.5692	5.2541	4.5077	2.5650
H8	1.9019	2.4362	3.8210	4.5859	4.3148	3.1637	0.9667		2.2799	4.5359	5.6626	5.2721	3.5087
H9	2.1639	1.0947	2.1636	3.4143	3.8801	3.4133	2.6873	2.2799		2.4799	4.3163	4.9727	4.3030
H10	3.4054	2.1522	1.0925	2.1610	3.4025	3.8831	4.5692	4.5359	2.4799		2.4959	4.3096	4.9744
H11	3.8943	3.4129	2.1625	1.0915	2.1656	3.4148	5.2541	5.6626	4.3163	2.4959		2.4962	4.3273
H12	3.4016	3.8780	3.4008	2.1617	1.0926	2.1490	4.5077	5.2721	4.9727	4.3096	2.4962		2.4968
H13	2.1490	3.4022	3.8819	3.4229	2.1725	1.0915	2.5650	3.5087	4.3030	4.9744	4.3273	2.4968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.943	C1	C2	H9	119.881
C1	C6	C5	119.760	C1	C6	H13	118.707
C1	O7	H8	108.406	C2	C1	C6	119.760
C2	C1	O7	122.716	C2	C3	C4	120.552
C2	C3	H10	119.273	C3	C2	H9	120.176
C3	C4	C5	119.185	C3	C4	H11	120.390
C4	C3	H10	120.175	C4	C5	C6	120.799
C4	C5	H12	119.972	C5	C4	H11	120.425
C5	C6	H13	121.533	C6	C1	O7	117.524
C6	C5	H12	119.229

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3PW91/cc-pVDZ

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	0.057
2	C	-0.040
3	C	0.007
4	C	-0.013
5	C	0.010
6	C	0.004
7	O	-0.194
8	H	0.152
9	H	-0.001
10	H	0.004
11	H	-0.001
12	H	0.005
13	H	0.009

	x	y	z	Total
	-1.293	0.231	0.000	1.314
CHELPG
AIM
ESP

	x	y	z
x	11.438	-0.267	0.000
y	-0.267	12.493	-0.002
z	0.000	-0.002	3.885

<r²>	186.271
(<r²>)^1/2	13.648

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)