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	hartrees
Energy at 0K	-307.510925
Energy at 298.15K	-307.517670
HF Energy	-307.510925
Nuclear repulsion energy	271.089259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3658	41.53
2	A'	3204	3091	7.16
3	A'	3196	3084	24.74
4	A'	3180	3069	23.16
5	A'	3171	3060	0.30
6	A'	3149	3039	17.87
7	A'	1646	1589	29.48
8	A'	1635	1577	45.14
9	A'	1530	1476	45.57
10	A'	1500	1448	29.31
11	A'	1373	1325	28.13
12	A'	1354	1307	5.60
13	A'	1293	1248	73.42
14	A'	1197	1155	126.55
15	A'	1189	1147	16.57
16	A'	1173	1132	7.77
17	A'	1091	1053	11.38
18	A'	1043	1006	3.38
19	A'	1004	969	1.28
20	A'	823	794	17.26
21	A'	617	596	0.35
22	A'	523	505	0.91
23	A'	394	381	9.14
24	A"	977	943	0.28
25	A"	948	915	0.12
26	A"	890	859	5.35
27	A"	831	802	0.03
28	A"	768	741	48.07
29	A"	703	679	12.24
30	A"	516	498	6.46
31	A"	416	401	0.07
32	A"	388	374	100.71
33	A"	231	223	0.45

Atom	x (Å)	y (Å)
C1	0.000	0.940
C2	-1.205	0.233
C3	-1.188	-1.162
C4	0.021	-1.855
C5	1.219	-1.138
C6	1.217	0.253
O7	0.052	2.306
H8	-0.854	2.642
H9	-2.150	0.771
H10	-2.129	-1.703
H11	0.030	-2.940
H12	2.167	-1.667
H13	2.140	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3971	2.4143	2.7954	2.4094	1.3975	1.3666	1.9036	2.1565	3.3942	3.8799	3.3900	2.1434
C2	1.3971		1.3942	2.4205	2.7841	2.4215	2.4242	2.4347	1.0877	2.1452	3.4040	3.8698	3.3963
C3	2.4143	1.3942		1.3933	2.4068	2.7900	3.6823	3.8180	2.1585	1.0856	2.1553	3.3928	3.8743
C4	2.7954	2.4205	1.3933		1.3962	2.4238	4.1610	4.5810	3.4067	2.1546	1.0846	2.1547	3.4144
C5	2.4094	2.7841	2.4068	1.3962		1.3912	3.6364	4.3108	3.8719	3.3948	2.1581	1.0857	2.1658
C6	1.3975	2.4215	2.7900	2.4238	1.3912		2.3605	3.1611	3.4062	3.8756	3.4060	2.1420	1.0845
O7	1.3666	2.4242	3.6823	4.1610	3.6364	2.3605		0.9655	2.6838	4.5638	5.2455	4.5007	2.5621
H8	1.9036	2.4347	3.8180	4.5810	4.3108	3.1611	0.9655		2.2762	4.5285	5.6509	5.2619	3.5035
H9	2.1565	1.0877	2.1585	3.4067	3.8719	3.4062	2.6838	2.2762		2.4744	4.3034	4.9575	4.2903
H10	3.3942	2.1452	1.0856	2.1546	3.3948	3.8756	4.5638	4.5285	2.4744		2.4877	4.2958	4.9598
H11	3.8799	3.4040	2.1553	1.0846	2.1581	3.4060	5.2455	5.6509	4.3034	2.4877		2.4872	4.3128
H12	3.3900	3.8698	3.3928	2.1547	1.0857	2.1420	4.5007	5.2619	4.9575	4.2958	2.4872		2.4888
H13	2.1434	3.3963	3.8743	3.4144	2.1658	1.0845	2.5621	3.5035	4.2903	4.9598	4.3128	2.4888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.750	C1	C2	H9	119.904
C1	C6	C5	119.535	C1	C6	H13	118.906
C1	O7	H8	108.199	C2	C1	C6	120.108
C2	C1	O7	122.598	C2	C3	C4	120.534
C2	C3	H10	119.258	C3	C2	H9	120.346
C3	C4	C5	119.259	C3	C4	H11	120.358
C4	C3	H10	120.208	C4	C5	C6	120.814
C4	C5	H12	119.974	C5	C4	H11	120.383
C5	C6	H13	121.559	C6	C1	O7	117.294
C6	C5	H12	119.212

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: TPSSh/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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All results from a given calculation for C6H5OH (phenol)

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

States and conformations

All results from a given calculation for C₆H₅OH (phenol)