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	hartrees
Energy at 0K	-307.355533
Energy at 298.15K	-307.362110
Nuclear repulsion energy	268.732930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3657	3629	25.48
2	A'	3132	3108	7.74
3	A'	3125	3100	28.47
4	A'	3108	3084	27.37
5	A'	3100	3077	0.43
6	A'	3079	3056	19.22
7	A'	1602	1590	30.93
8	A'	1589	1577	36.95
9	A'	1495	1483	34.39
10	A'	1468	1457	27.87
11	A'	1349	1338	27.27
12	A'	1329	1319	7.18
13	A'	1254	1244	61.10
14	A'	1170	1161	143.86
15	A'	1166	1157	10.98
16	A'	1155	1146	8.02
17	A'	1069	1060	10.87
18	A'	1017	1010	3.00
19	A'	983	975	2.13
20	A'	804	798	17.71
21	A'	615	610	0.27
22	A'	520	516	1.40
23	A'	394	391	9.15
24	A"	942	935	0.11
25	A"	914	907	0.08
26	A"	849	842	3.55
27	A"	792	786	0.00
28	A"	734	728	45.09
29	A"	676	671	7.62
30	A"	500	496	5.45
31	A"	408	405	0.37
32	A"	369	367	108.67
33	A"	225	223	0.39

Atom	x (Å)	y (Å)
C1	0.000	0.947
C2	-1.216	0.234
C3	-1.199	-1.171
C4	0.019	-1.871
C5	1.228	-1.149
C6	1.227	0.253
O7	0.056	2.329
H8	-0.861	2.670
H9	-2.167	0.776
H10	-2.147	-1.717
H11	0.028	-2.963
H12	2.183	-1.683
H13	2.157	0.825

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4095	2.4346	2.8180	2.4298	1.4099	1.3829	1.9259	2.1742	3.4216	3.9103	3.4177	2.1608
C2	1.4095		1.4054	2.4403	2.8083	2.4431	2.4507	2.4620	1.0954	2.1618	3.4304	3.9016	3.4245
C3	2.4346	1.4054		1.4051	2.4277	2.8139	3.7186	3.8565	2.1750	1.0933	2.1718	3.4204	3.9056
C4	2.8180	2.4403	1.4051		1.4078	2.4434	4.1999	4.6254	3.4334	2.1714	1.0923	2.1715	3.4408
C5	2.4298	2.8083	2.4277	1.4078		1.4025	3.6707	4.3533	3.9037	3.4224	2.1748	1.0933	2.1822
C6	1.4099	2.4431	2.8139	2.4434	1.4025		2.3836	3.1938	3.4348	3.9072	3.4325	2.1588	1.0919
O7	1.3829	2.4507	3.7186	4.1999	3.6707	2.3836		0.9776	2.7118	4.6067	5.2921	4.5407	2.5843
H8	1.9259	2.4620	3.8565	4.6254	4.3533	3.1938	0.9776		2.3012	4.5720	5.7028	5.3111	3.5371
H9	2.1742	1.0954	2.1750	3.4334	3.9037	3.4348	2.7118	2.3012		2.4934	4.3362	4.9970	4.3251
H10	3.4216	2.1618	1.0933	2.1714	3.4224	3.9072	4.6067	4.5720	2.4934		2.5065	4.3295	4.9988
H11	3.9103	3.4304	2.1718	1.0923	2.1748	3.4325	5.2921	5.7028	4.3362	2.5065		2.5061	4.3455
H12	3.4177	3.9016	3.4204	2.1715	1.0933	2.1588	4.5407	5.3111	4.9970	4.3295	2.5061		2.5080
H13	2.1608	3.4245	3.9056	3.4408	2.1822	1.0919	2.5843	3.5371	4.3251	4.9988	4.3455	2.5080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.733	C1	C2	H9	119.925
C1	C6	C5	119.528	C1	C6	H13	118.921
C1	O7	H8	108.116	C2	C1	C6	120.111
C2	C1	O7	122.709	C2	C3	C4	120.518
C2	C3	H10	119.276	C3	C2	H9	120.342
C3	C4	C5	119.325	C3	C4	H11	120.316
C4	C3	H10	120.206	C4	C5	C6	120.785
C4	C5	H12	119.974	C5	C4	H11	120.359
C5	C6	H13	121.550	C6	C1	O7	117.180
C6	C5	H12	119.241

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: BLYP/6-31G**

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	0.312
2	C	-0.103
3	C	-0.066
4	C	-0.062
5	C	-0.066
6	C	-0.072
7	O	-0.524
8	H	0.301
9	H	0.044
10	H	0.058
11	H	0.054
12	H	0.059
13	H	0.065

	x	y	z	Total
	-1.293	0.150	0.000	1.301
CHELPG
AIM
ESP

	x	y	z
x	11.410	-0.302	0.001
y	-0.302	12.702	-0.002
z	0.001	-0.002	3.477

<r²>	188.893
(<r²>)^1/2	13.744

All results from a given calculation for C6H5OH (phenol)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅OH (phenol)