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	hartrees
Energy at 0K	-307.492145
Energy at 298.15K	-307.498922
Nuclear repulsion energy	271.399745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3688	48.33
2	A'	3205	3092	6.05
3	A'	3198	3086	18.89
4	A'	3183	3071	19.05
5	A'	3174	3063	0.27
6	A'	3153	3043	15.29
7	A'	1650	1593	36.64
8	A'	1638	1580	40.51
9	A'	1533	1480	48.81
10	A'	1503	1450	30.33
11	A'	1369	1321	34.90
12	A'	1350	1303	2.48
13	A'	1300	1255	78.26
14	A'	1200	1158	128.77
15	A'	1192	1150	6.91
16	A'	1177	1136	8.73
17	A'	1095	1057	10.58
18	A'	1046	1009	3.24
19	A'	1010	975	1.43
20	A'	830	801	16.75
21	A'	629	607	0.30
22	A'	533	515	1.12
23	A'	406	392	8.96
24	A"	975	941	0.39
25	A"	944	911	0.14
26	A"	892	860	5.47
27	A"	833	803	0.05
28	A"	773	746	44.25
29	A"	707	682	12.78
30	A"	522	503	5.65
31	A"	420	406	0.07
32	A"	375	362	103.05
33	A"	233	225	0.51

Atom	x (Å)	y (Å)
C1	0.000	0.941
C2	-1.202	0.232
C3	-1.186	-1.161
C4	0.022	-1.854
C5	1.218	-1.137
C6	1.215	0.253
O7	0.049	2.303
H8	-0.850	2.649
H9	-2.147	0.769
H10	-2.126	-1.703
H11	0.031	-2.938
H12	2.166	-1.665
H13	2.138	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3958	2.4129	2.7942	2.4085	1.3964	1.3637	1.9084	2.1542	3.3922	3.8782	3.3886	2.1409
C2	1.3958		1.3927	2.4179	2.7809	2.4177	2.4201	2.4430	1.0872	2.1437	3.4009	3.8661	3.3918
C3	2.4129	1.3927		1.3919	2.4041	2.7862	3.6776	3.8248	2.1565	1.0852	2.1536	3.3898	3.8700
C4	2.7942	2.4179	1.3919		1.3948	2.4209	4.1570	4.5862	3.4035	2.1527	1.0840	2.1531	3.4112
C5	2.4085	2.7809	2.4041	1.3948		1.3897	3.6339	4.3143	3.8680	3.3917	2.1564	1.0852	2.1641
C6	1.3964	2.4177	2.7862	2.4209	1.3897		2.3594	3.1636	3.4020	3.8713	3.4027	2.1407	1.0840
O7	1.3637	2.4201	3.6776	4.1570	3.6339	2.3594		0.9629	2.6786	4.5583	5.2409	4.4983	2.5610
H8	1.9084	2.4430	3.8248	4.5862	4.3143	3.1636	0.9629		2.2839	4.5351	5.6558	5.2642	3.5021
H9	2.1542	1.0872	2.1565	3.4035	3.8680	3.4020	2.6786	2.2839		2.4723	4.2998	4.9533	4.2853
H10	3.3922	2.1437	1.0852	2.1527	3.3917	3.8713	4.5583	4.5351	2.4723		2.4857	4.2924	4.9550
H11	3.8782	3.4009	2.1536	1.0840	2.1564	3.4027	5.2409	5.6558	4.2998	2.4857		2.4852	4.3092
H12	3.3886	3.8661	3.3898	2.1531	1.0852	2.1407	4.4983	5.2642	4.9533	4.2924	2.4852		2.4873
H13	2.1409	3.3918	3.8700	3.4112	2.1641	1.0840	2.5610	3.5021	4.2853	4.9550	4.3092	2.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.836	C1	C2	H9	119.839
C1	C6	C5	119.641	C1	C6	H13	118.801
C1	O7	H8	109.003	C2	C1	C6	119.964
C2	C1	O7	122.559	C2	C3	C4	120.528
C2	C3	H10	119.277	C3	C2	H9	120.325
C3	C4	C5	119.250	C3	C4	H11	120.370
C4	C3	H10	120.195	C4	C5	C6	120.781
C4	C5	H12	119.975	C5	C4	H11	120.381
C5	C6	H13	121.558	C6	C1	O7	117.476
C6	C5	H12	119.243

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.405
2	C	-0.251
3	C	-0.077
4	C	-0.130
5	C	-0.082
6	C	-0.184
7	O	-0.444
8	H	0.296
9	H	0.081
10	H	0.095
11	H	0.092
12	H	0.096
13	H	0.102

	x	y	z	Total
	-1.250	0.120	0.000	1.255
CHELPG
AIM
ESP

	x	y	z
x	11.180	-0.267	0.001
y	-0.267	12.362	0.000
z	0.001	0.000	4.219

<r²>	185.566
(<r²>)^1/2	13.622

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OH (phenol)