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	hartrees
Energy at 0K	-307.467334
Energy at 298.15K	-307.474061
HF Energy	-307.467334
Nuclear repulsion energy	272.322465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3901	3726	61.45
2	A'	3236	3091	6.32
3	A'	3228	3083	11.75
4	A'	3217	3072	12.99
5	A'	3209	3064	0.07
6	A'	3190	3047	12.14
7	A'	1683	1607	53.04
8	A'	1670	1595	39.81
9	A'	1553	1483	65.67
10	A'	1520	1451	27.03
11	A'	1384	1321	30.27
12	A'	1350	1289	9.62
13	A'	1310	1251	91.75
14	A'	1211	1157	52.20
15	A'	1208	1153	67.14
16	A'	1187	1133	27.94
17	A'	1110	1060	13.92
18	A'	1059	1011	6.46
19	A'	1024	978	1.62
20	A'	843	805	20.36
21	A'	638	610	0.42
22	A'	544	520	1.71
23	A'	416	398	10.80
24	A"	975	931	0.01
25	A"	964	921	0.48
26	A"	879	839	3.07
27	A"	832	794	0.00
28	A"	749	715	92.36
29	A"	629	601	4.73
30	A"	511	488	15.11
31	A"	420	401	0.54
32	A"	334	319	112.57
33	A"	227	216	1.34

Atom	x (Å)	y (Å)
C1	0.000	0.933
C2	-1.198	0.232
C3	-1.181	-1.155
C4	0.020	-1.845
C5	1.212	-1.133
C6	1.210	0.250
O7	0.052	2.296
H8	-0.841	2.647
H9	-2.143	0.766
H10	-2.119	-1.696
H11	0.029	-2.927
H12	2.157	-1.661
H13	2.131	0.816

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3883	2.3994	2.7782	2.3957	1.3890	1.3636	1.9090	2.1491	3.3771	3.8602	3.3743	2.1347
C2	1.3883		1.3871	2.4075	2.7700	2.4077	2.4129	2.4413	1.0850	2.1367	3.3885	3.8528	3.3806
C3	2.3994	1.3871		1.3851	2.3935	2.7734	3.6647	3.8173	2.1482	1.0827	2.1454	3.3769	3.8552
C4	2.7782	2.4075	1.3851		1.3885	2.4094	4.1408	4.5735	3.3900	2.1443	1.0820	2.1455	3.3973
C5	2.3957	2.7700	2.3935	1.3885		1.3835	3.6201	4.3018	3.8550	3.3786	2.1489	1.0828	2.1556
C6	1.3890	2.4077	2.7734	2.4094	1.3835		2.3505	3.1543	3.3915	3.8561	3.3895	2.1337	1.0819
O7	1.3636	2.4129	3.6647	4.1408	3.6201	2.3505		0.9595	2.6749	4.5440	5.2227	4.4826	2.5523
H8	1.9090	2.4413	3.8173	4.5735	4.3018	3.1543	0.9595		2.2872	4.5271	5.6412	5.2491	3.4911
H9	2.1491	1.0850	2.1482	3.3900	3.8550	3.3915	2.6749	2.2872		2.4621	4.2838	4.9378	4.2744
H10	3.3771	2.1367	1.0827	2.1443	3.3786	3.8561	4.5440	4.5271	2.4621		2.4755	4.2768	4.9378
H11	3.8602	3.3885	2.1454	1.0820	2.1489	3.3895	5.2227	5.6412	4.2838	2.4755		2.4766	4.2935
H12	3.3743	3.8528	3.3769	2.1455	1.0828	2.1337	4.4826	5.2491	4.9378	4.2768	2.4766		2.4780
H13	2.1347	3.3806	3.8552	3.3973	2.1556	1.0819	2.5523	3.4911	4.2744	4.9378	4.2935	2.4780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.652	C1	C2	H9	120.164
C1	C6	C5	119.557	C1	C6	H13	118.994
C1	O7	H8	109.295	C2	C1	C6	120.204
C2	C1	O7	122.515	C2	C3	C4	120.556
C2	C3	H10	119.276	C3	C2	H9	120.184
C3	C4	C5	119.307	C3	C4	H11	120.328
C4	C3	H10	120.168	C4	C5	C6	120.724
C4	C5	H12	119.979	C5	C4	H11	120.365
C5	C6	H13	121.449	C6	C1	O7	117.281
C6	C5	H12	119.297

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: wB97X-D/TZVP

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	0.124
2	C	-0.179
3	C	-0.132
4	C	-0.148
5	C	-0.106
6	C	-0.193
7	O	-0.291
8	H	0.280
9	H	0.126
10	H	0.124
11	H	0.127
12	H	0.125
13	H	0.144

	x	y	z	Total
	-1.391	-0.084	0.000	1.394
CHELPG
AIM
ESP

	x	y	z
x	11.561	-0.203	0.000
y	-0.203	12.672	0.000
z	0.000	0.000	5.785

<r²>	184.937
(<r²>)^1/2	13.599

All results from a given calculation for C6H5OH (phenol)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₅OH (phenol)