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	hartrees
Energy at 0K	-307.352198
Energy at 298.15K	-307.358809
HF Energy	-307.352198
Nuclear repulsion energy	270.220022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3701	41.93
2	A'	3147	3102	8.15
3	A'	3140	3095	30.54
4	A'	3125	3080	27.95
5	A'	3116	3071	0.13
6	A'	3095	3051	20.41
7	A'	1614	1591	36.75
8	A'	1601	1578	40.00
9	A'	1497	1476	43.68
10	A'	1471	1450	30.79
11	A'	1359	1339	25.80
12	A'	1335	1316	10.85
13	A'	1259	1241	63.05
14	A'	1180	1164	148.86
15	A'	1169	1152	10.31
16	A'	1158	1141	6.03
17	A'	1074	1058	12.80
18	A'	1024	1009	4.50
19	A'	992	978	2.33
20	A'	812	800	20.25
21	A'	620	611	0.34
22	A'	526	518	1.67
23	A'	399	394	9.51
24	A"	945	932	0.02
25	A"	922	909	0.07
26	A"	847	835	4.87
27	A"	786	775	0.01
28	A"	732	721	59.88
29	A"	676	667	22.06
30	A"	498	491	14.22
31	A"	406	400	0.68
32	A"	355	350	103.79
33	A"	221	218	0.80

Atom	x (Å)	y (Å)
C1	0.000	0.944
C2	-1.208	0.232
C3	-1.192	-1.166
C4	0.021	-1.861
C5	1.223	-1.142
C6	1.221	0.253
O7	0.051	2.316
H8	-0.855	2.652
H9	-2.157	0.770
H10	-2.134	-1.710
H11	0.031	-2.948
H12	2.174	-1.672
H13	2.146	0.823

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4025	2.4234	2.8053	2.4184	1.4027	1.3724	1.9096	2.1641	3.4058	3.8927	3.4014	2.1495
C2	1.4025		1.3983	2.4275	2.7929	2.4290	2.4344	2.4453	1.0906	2.1516	3.4134	3.8813	3.4061
C3	2.4234	1.3983		1.3976	2.4147	2.7986	3.6968	3.8326	2.1635	1.0884	2.1611	3.4031	3.8855
C4	2.8053	2.4275	1.3976		1.4006	2.4308	4.1769	4.5970	3.4156	2.1605	1.0874	2.1610	3.4237
C5	2.4184	2.7929	2.4147	1.4006		1.3952	3.6511	4.3256	3.8835	3.4050	2.1644	1.0884	2.1714
C6	1.4027	2.4290	2.7986	2.4308	1.3952		2.3712	3.1719	3.4170	3.8870	3.4155	2.1482	1.0871
O7	1.3724	2.4344	3.6968	4.1769	3.6511	2.3712		0.9660	2.6952	4.5805	5.2641	4.5176	2.5724
H8	1.9096	2.4453	3.8326	4.5970	4.3256	3.1719	0.9660		2.2884	4.5456	5.6697	5.2789	3.5140
H9	2.1641	1.0906	2.1635	3.4156	3.8835	3.4170	2.6952	2.2884		2.4802	4.3142	4.9719	4.3035
H10	3.4058	2.1516	1.0884	2.1605	3.4050	3.8870	4.5805	4.5456	2.4802		2.4940	4.3081	4.9738
H11	3.8927	3.4134	2.1611	1.0874	2.1644	3.4155	5.2641	5.6697	4.3142	2.4940		2.4944	4.3245
H12	3.4014	3.8813	3.4031	2.1610	1.0884	2.1482	4.5176	5.2789	4.9719	4.3081	2.4944		2.4955
H13	2.1495	3.4061	3.8855	3.4237	2.1714	1.0871	2.5724	3.5140	4.3035	4.9738	4.3245	2.4955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.795	C1	C2	H9	119.970
C1	C6	C5	119.626	C1	C6	H13	118.826
C1	O7	H8	108.211	C2	C1	C6	120.003
C2	C1	O7	122.676	C2	C3	C4	120.512
C2	C3	H10	119.305	C3	C2	H9	120.236
C3	C4	C5	119.317	C3	C4	H11	120.319
C4	C3	H10	120.183	C4	C5	C6	120.748
C4	C5	H12	119.983	C5	C4	H11	120.364
C5	C6	H13	121.547	C6	C1	O7	117.321
C6	C5	H12	119.270

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B97D3/6-311G**

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	0.159
2	C	-0.127
3	C	-0.090
4	C	-0.096
5	C	-0.086
6	C	-0.089
7	O	-0.354
8	H	0.246
9	H	0.081
10	H	0.087
11	H	0.084
12	H	0.088
13	H	0.097

	x	y	z	Total
	-1.313	0.147	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	11.705	-0.260	0.000
y	-0.260	12.970	0.000
z	0.000	0.000	4.501

<r²>	187.310
(<r²>)^1/2	13.686

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₆H₅OH (phenol)