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	hartrees
Energy at 0K	-307.109856
Energy at 298.15K	-307.116480
Nuclear repulsion energy	269.174620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3639	41.22
2	A'	3142	3124	5.36
3	A'	3136	3117	16.81
4	A'	3120	3102	16.37
5	A'	3112	3094	0.36
6	A'	3088	3070	16.17
7	A'	1621	1612	49.45
8	A'	1606	1597	32.29
9	A'	1486	1477	54.71
10	A'	1456	1447	26.79
11	A'	1385	1377	15.89
12	A'	1305	1297	16.21
13	A'	1273	1265	71.05
14	A'	1166	1159	124.94
15	A'	1142	1136	7.82
16	A'	1130	1124	2.45
17	A'	1060	1054	12.73
18	A'	1019	1013	4.19
19	A'	978	973	0.70
20	A'	811	807	15.75
21	A'	607	604	0.40
22	A'	516	513	0.87
23	A'	390	387	9.40
24	A"	954	948	0.13
25	A"	929	924	0.05
26	A"	856	851	4.72
27	A"	791	786	0.00
28	A"	740	735	39.47
29	A"	681	677	18.74
30	A"	502	499	8.39
31	A"	407	404	0.00
32	A"	388	385	98.04
33	A"	223	222	0.61

Atom	x (Å)	y (Å)
C1	0.000	0.951
C2	-1.212	0.234
C3	-1.196	-1.169
C4	0.021	-1.868
C5	1.227	-1.146
C6	1.225	0.255
O7	0.052	2.320
H8	-0.868	2.650
H9	-2.171	0.778
H10	-2.149	-1.718
H11	0.031	-2.967
H12	2.189	-1.681
H13	2.160	0.832

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4085	2.4343	2.8190	2.4294	1.4087	1.3699	1.9080	2.1778	3.4270	3.9181	3.4228	2.1630
C2	1.4085		1.4031	2.4366	2.8022	2.4367	2.4394	2.4408	1.1026	2.1653	3.4334	3.9024	3.4245
C3	2.4343	1.4031		1.4030	2.4229	2.8081	3.7057	3.8335	2.1779	1.1001	2.1761	3.4226	3.9071
C4	2.8190	2.4366	1.4030		1.4057	2.4400	4.1879	4.6047	3.4359	2.1752	1.0990	2.1754	3.4444
C5	2.4294	2.8022	2.4229	1.4057		1.4004	3.6594	4.3357	3.9048	3.4243	2.1789	1.1002	2.1868
C6	1.4087	2.4367	2.8081	2.4400	1.4004		2.3748	3.1808	3.4356	3.9082	3.4356	2.1622	1.0991
O7	1.3699	2.4394	3.7057	4.1879	3.6594	2.3748		0.9778	2.7056	4.5993	5.2868	4.5353	2.5797
H8	1.9080	2.4408	3.8335	4.6047	4.3357	3.1808	0.9778		2.2808	4.5525	5.6885	5.3009	3.5317
H9	2.1778	1.1026	2.1779	3.4359	3.9048	3.4356	2.7056	2.2808		2.4965	4.3441	5.0050	4.3310
H10	3.4270	2.1653	1.1001	2.1752	3.4243	3.9082	4.5993	4.5525	2.4965		2.5120	4.3376	5.0071
H11	3.9181	3.4334	2.1761	1.0990	2.1789	3.4356	5.2868	5.6885	4.3441	2.5120		2.5118	4.3549
H12	3.4228	3.9024	3.4226	2.1754	1.1002	2.1622	4.5353	5.3009	5.0050	4.3376	2.5118		2.5131
H13	2.1630	3.4245	3.9071	3.4444	2.1868	1.0991	2.5797	3.5317	4.3310	5.0071	4.3549	2.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.952	C1	C2	H9	119.798
C1	C6	C5	119.730	C1	C6	H13	118.676
C1	O7	H8	107.552	C2	C1	C6	119.753
C2	C1	O7	122.804	C2	C3	C4	120.527
C2	C3	H10	119.273	C3	C2	H9	120.250
C3	C4	C5	119.228	C3	C4	H11	120.364
C4	C3	H10	120.200	C4	C5	C6	120.811
C4	C5	H12	119.986	C5	C4	H11	120.408
C5	C6	H13	121.594	C6	C1	O7	117.443
C6	C5	H12	119.203

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: PBEPBE/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	0.038
2	C	-0.017
3	C	0.028
4	C	0.012
5	C	0.031
6	C	0.027
7	O	-0.157
8	H	0.144
9	H	-0.025
10	H	-0.020
11	H	-0.024
12	H	-0.019
13	H	-0.017

	x	y	z	Total
	-1.256	0.379	0.000	1.312
CHELPG
AIM
ESP

	x	y	z
x	11.770	-0.287	0.000
y	-0.287	13.026	0.000
z	0.000	0.000	3.927

<r²>	188.397
(<r²>)^1/2	13.726

All results from a given calculation for C6H5OH (phenol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)