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	hartrees
Energy at 0K	-307.365881
Energy at 298.15K	-307.372503
Nuclear repulsion energy	268.265869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3620	34.02
2	A'	3121	3126	6.67
3	A'	3114	3119	24.65
4	A'	3099	3104	23.07
5	A'	3090	3095	0.22
6	A'	3069	3074	19.03
7	A'	1596	1598	33.19
8	A'	1584	1586	38.72
9	A'	1478	1480	39.63
10	A'	1453	1455	28.05
11	A'	1348	1350	21.61
12	A'	1313	1316	12.88
13	A'	1249	1251	62.15
14	A'	1165	1167	135.29
15	A'	1147	1149	8.22
16	A'	1137	1139	3.91
17	A'	1057	1059	11.30
18	A'	1011	1013	3.35
19	A'	979	981	1.96
20	A'	803	804	17.45
21	A'	612	613	0.30
22	A'	518	518	1.34
23	A'	390	391	8.72
24	A"	959	961	0.15
25	A"	933	934	0.04
26	A"	861	862	3.73
27	A"	796	797	0.00
28	A"	741	743	37.16
29	A"	682	683	13.54
30	A"	503	504	6.59
31	A"	409	410	0.07
32	A"	377	378	96.40
33	A"	225	225	0.47

Atom	x (Å)	y (Å)
C1	0.000	0.951
C2	-1.217	0.235
C3	-1.201	-1.173
C4	0.020	-1.874
C5	1.230	-1.151
C6	1.228	0.254
O7	0.055	2.331
H8	-0.864	2.670
H9	-2.175	0.779
H10	-2.154	-1.722
H11	0.029	-2.973
H12	2.191	-1.687
H13	2.163	0.831

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4122	2.4402	2.8253	2.4358	1.4126	1.3811	1.9233	2.1814	3.4329	3.9239	3.4292	2.1668
C2	1.4122		1.4077	2.4443	2.8121	2.4453	2.4525	2.4604	1.1019	2.1693	3.4405	3.9119	3.4324
C3	2.4402	1.4077		1.4074	2.4312	2.8173	3.7227	3.8574	2.1818	1.0997	2.1794	3.4301	3.9157
C4	2.8253	2.4443	1.4074		1.4101	2.4472	4.2053	4.6286	3.4430	2.1787	1.0987	2.1790	3.4510
C5	2.4358	2.8121	2.4312	1.4101		1.4048	3.6751	4.3569	3.9140	3.4318	2.1822	1.0998	2.1902
C6	1.4126	2.4453	2.8173	2.4472	1.4048		2.3857	3.1960	3.4434	3.9170	3.4423	2.1663	1.0985
O7	1.3811	2.4525	3.7227	4.2053	3.6751	2.3857		0.9797	2.7168	4.6161	5.3039	4.5504	2.5878
H8	1.9233	2.4604	3.8574	4.6286	4.3569	3.1960	0.9797		2.3000	4.5770	5.7123	5.3208	3.5424
H9	2.1814	1.1019	2.1818	3.4430	3.9140	3.4434	2.7168	2.3000		2.5014	4.3510	5.0138	4.3384
H10	3.4329	2.1693	1.0997	2.1787	3.4318	3.9170	4.6161	4.5770	2.5014		2.5153	4.3444	5.0153
H11	3.9239	3.4405	2.1794	1.0987	2.1822	3.4423	5.3039	5.7123	4.3510	2.5153		2.5153	4.3612
H12	3.4292	3.9119	3.4301	2.1790	1.0998	2.1663	4.5504	5.3208	5.0138	4.3444	2.5153		2.5176
H13	2.1668	3.4324	3.9157	3.4510	2.1902	1.0985	2.5878	3.5424	4.3384	5.0153	4.3612	2.5176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.847	C1	C2	H9	119.868
C1	C6	C5	119.658	C1	C6	H13	118.758
C1	O7	H8	107.903	C2	C1	C6	119.918
C2	C1	O7	122.796	C2	C3	C4	120.518
C2	C3	H10	119.291	C3	C2	H9	120.285
C3	C4	C5	119.289	C3	C4	H11	120.337
C4	C3	H10	120.191	C4	C5	C6	120.770
C4	C5	H12	119.984	C5	C4	H11	120.374
C5	C6	H13	121.584	C6	C1	O7	117.286
C6	C5	H12	119.246

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: BLYP/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	0.034
2	C	0.019
3	C	0.063
4	C	0.047
5	C	0.066
6	C	0.062
7	O	-0.153
8	H	0.137
9	H	-0.060
10	H	-0.053
11	H	-0.058
12	H	-0.052
13	H	-0.051

	x	y	z	Total
	-1.245	0.328	0.000	1.287
CHELPG
AIM
ESP

	x	y	z
x	11.882	-0.312	0.000
y	-0.312	13.139	-0.001
z	0.000	-0.001	3.892

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OH (phenol)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)