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	hartrees
Energy at 0K	-307.420285
Energy at 298.15K	-307.426844
Nuclear repulsion energy	269.124096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3620	20.72
2	A'	3113	3105	9.59
3	A'	3105	3097	36.41
4	A'	3090	3082	31.30
5	A'	3081	3074	0.02
6	A'	3059	3051	22.84
7	A'	1592	1588	23.93
8	A'	1579	1575	44.24
9	A'	1488	1485	31.03
10	A'	1464	1460	38.16
11	A'	1347	1343	41.39
12	A'	1322	1319	2.65
13	A'	1239	1236	48.79
14	A'	1173	1170	154.19
15	A'	1165	1162	14.21
16	A'	1155	1152	12.42
17	A'	1065	1063	12.38
18	A'	1014	1011	3.77
19	A'	986	983	3.97
20	A'	802	800	20.11
21	A'	618	616	0.33
22	A'	522	520	1.89
23	A'	392	391	10.03
24	A"	925	923	0.12
25	A"	898	896	0.13
26	A"	839	837	6.07
27	A"	779	777	0.00
28	A"	729	727	59.24
29	A"	673	671	25.47
30	A"	497	495	16.10
31	A"	407	406	0.33
32	A"	368	368	117.51
33	A"	222	222	0.63

Atom	x (Å)	y (Å)
C1	0.000	0.946
C2	-1.213	0.232
C3	-1.197	-1.171
C4	0.019	-1.868
C5	1.226	-1.148
C6	1.224	0.252
O7	0.055	2.327
H8	-0.854	2.679
H9	-2.166	0.772
H10	-2.143	-1.716
H11	0.029	-2.960
H12	2.180	-1.680
H13	2.153	0.824

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4071	2.4314	2.8142	2.4260	1.4068	1.3822	1.9319	2.1726	3.4175	3.9057	3.4128	2.1562
C2	1.4071		1.4031	2.4355	2.8022	2.4367	2.4486	2.4723	1.0949	2.1593	3.4251	3.8946	3.4173
C3	2.4314	1.4031		1.4022	2.4229	2.8078	3.7149	3.8644	2.1705	1.0924	2.1686	3.4149	3.8988
C4	2.8142	2.4355	1.4022		1.4054	2.4386	4.1954	4.6301	3.4270	2.1680	1.0915	2.1686	3.4354
C5	2.4260	2.8022	2.4229	1.4054		1.3997	3.6664	4.3551	3.8970	3.4168	2.1719	1.0924	2.1790
C6	1.4068	2.4367	2.8078	2.4386	1.3997		2.3812	3.1947	3.4291	3.9001	3.4270	2.1557	1.0911
O7	1.3822	2.4486	3.7149	4.1954	3.6664	2.3812		0.9753	2.7115	4.6022	5.2867	4.5353	2.5800
H8	1.9319	2.4723	3.8644	4.6301	4.3551	3.1947	0.9753		2.3144	4.5799	5.7070	5.3107	3.5327
H9	2.1726	1.0949	2.1705	3.4270	3.8970	3.4291	2.7115	2.3144		2.4879	4.3288	4.9894	4.3188
H10	3.4175	2.1593	1.0924	2.1680	3.4168	3.9001	4.6022	4.5799	2.4879		2.5027	4.3232	4.9910
H11	3.9057	3.4251	2.1686	1.0915	2.1719	3.4270	5.2867	5.7070	4.3288	2.5027		2.5030	4.3396
H12	3.4128	3.8946	3.4149	2.1686	1.0924	2.1557	4.5353	5.3107	4.9894	4.3232	2.5030		2.5046
H13	2.1562	3.4173	3.8988	3.4354	2.1790	1.0911	2.5800	3.5327	4.3188	4.9910	4.3396	2.5046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.815	C1	C2	H9	120.027
C1	C6	C5	119.636	C1	C6	H13	118.816
C1	O7	H8	108.837	C2	C1	C6	119.986
C2	C1	O7	122.766	C2	C3	C4	120.493
C2	C3	H10	119.311	C3	C2	H9	120.159
C3	C4	C5	119.308	C3	C4	H11	120.325
C4	C3	H10	120.196	C4	C5	C6	120.763
C4	C5	H12	119.980	C5	C4	H11	120.367
C5	C6	H13	121.548	C6	C1	O7	117.248
C6	C5	H12	119.257

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: BLYP/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	0.253
2	C	-0.247
3	C	-0.179
4	C	-0.183
5	C	-0.178
6	C	-0.203
7	O	-0.522
8	H	0.375
9	H	0.171
10	H	0.176
11	H	0.173
12	H	0.176
13	H	0.187

	x	y	z	Total
	-1.387	0.128	0.000	1.392
CHELPG
AIM
ESP

	x	y	z
x	11.753	-0.274	-0.000
y	-0.274	13.065	-0.001
z	-0.000	-0.001	4.354

<r²>	188.969
(<r²>)^1/2	13.747

All results from a given calculation for C6H5OH (phenol)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)