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	hartrees
Energy at 0K	-307.378438
Energy at 298.15K	-307.385222
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3878	3715	63.94
2	A'	3237	3101	4.81
3	A'	3231	3095	14.04
4	A'	3217	3081	14.75
5	A'	3208	3073	0.21
6	A'	3190	3055	13.22
7	A'	1681	1610	32.64
8	A'	1671	1601	59.33
9	A'	1531	1467	67.54
10	A'	1502	1439	28.30
11	A'	1396	1337	14.53
12	A'	1346	1290	18.42
13	A'	1297	1243	89.08
14	A'	1197	1147	121.11
15	A'	1181	1132	9.45
16	A'	1167	1118	5.93
17	A'	1096	1050	11.88
18	A'	1052	1008	5.03
19	A'	1007	964	0.15
20	A'	833	797	19.01
21	A'	619	593	0.37
22	A'	526	504	1.30
23	A'	398	381	9.99
24	A"	990	949	0.22
25	A"	973	932	0.02
26	A"	900	862	7.04
27	A"	827	793	0.02
28	A"	768	735	48.66
29	A"	704	674	32.95
30	A"	515	493	15.04
31	A"	419	401	0.25
32	A"	375	359	97.15
33	A"	230	220	0.62

Atom	x (Å)	y (Å)
C1	0.000	0.937
C2	-1.202	0.232
C3	-1.184	-1.159
C4	0.022	-1.851
C5	1.216	-1.135
C6	1.214	0.254
O7	0.049	2.299
H8	-0.846	2.649
H9	-2.149	0.771
H10	-2.126	-1.704
H11	0.031	-2.938
H12	2.167	-1.665
H13	2.140	0.823

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3933	2.4079	2.7882	2.4030	1.3930	1.3624	1.9091	2.1557	3.3906	3.8754	3.3864	2.1428
C2	1.3933		1.3914	2.4155	2.7777	2.4154	2.4155	2.4427	1.0900	2.1453	3.4013	3.8659	3.3932
C3	2.4079	1.3914		1.3901	2.4008	2.7833	3.6713	3.8229	2.1575	1.0882	2.1544	3.3891	3.8702
C4	2.7882	2.4155	1.3901		1.3928	2.4187	4.1498	4.5824	3.4035	2.1531	1.0871	2.1533	3.4112
C5	2.4030	2.7777	2.4008	1.3928		1.3887	3.6270	4.3093	3.8677	3.3909	2.1576	1.0882	2.1648
C6	1.3930	2.4154	2.7833	2.4187	1.3887		2.3538	3.1590	3.4025	3.8714	3.4036	2.1424	1.0870
O7	1.3624	2.4155	3.6713	4.1498	3.6270	2.3538		0.9606	2.6770	4.5553	5.2368	4.4944	2.5595
H8	1.9091	2.4427	3.8229	4.5824	4.3093	3.1590	0.9606		2.2860	4.5367	5.6551	5.2618	3.4997
H9	2.1557	1.0900	2.1575	3.4035	3.8677	3.4025	2.6770	2.2860		2.4742	4.3020	4.9559	4.2893
H10	3.3906	2.1453	1.0882	2.1531	3.3909	3.8714	4.5553	4.5367	2.4742		2.4858	4.2935	4.9583
H11	3.8754	3.4013	2.1544	1.0871	2.1576	3.4036	5.2368	5.6551	4.3020	2.4858		2.4862	4.3117
H12	3.3864	3.8659	3.3891	2.1533	1.0882	2.1424	4.4944	5.2618	4.9559	4.2935	2.4862		2.4883
H13	2.1428	3.3932	3.8702	3.4112	2.1648	1.0870	2.5595	3.4997	4.2893	4.9583	4.3117	2.4883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.698	C1	C2	H9	119.985
C1	C6	C5	119.503	C1	C6	H13	119.019
C1	O7	H8	109.314	C2	C1	C6	120.198
C2	C1	O7	122.454	C2	C3	C4	120.549
C2	C3	H10	119.307	C3	C2	H9	120.317
C3	C4	C5	119.239	C3	C4	H11	120.343
C4	C3	H10	120.144	C4	C5	C6	120.814
C4	C5	H12	119.926	C5	C4	H11	120.418
C5	C6	H13	121.478	C6	C1	O7	117.349
C6	C5	H12	119.260

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B1B95/aug-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	0.737
2	C	0.562
3	C	0.681
4	C	0.412
5	C	0.883
6	C	0.599
7	O	-0.626
8	H	0.158
9	H	-0.843
10	H	-0.640
11	H	-0.633
12	H	-0.645
13	H	-0.644

	x	y	z	Total
	-1.269	-0.020	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	12.429	-0.213	0.000
y	-0.213	13.721	0.000
z	0.000	0.000	6.810

<r²>	185.775
(<r²>)^1/2	13.630

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)