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	hartrees
Energy at 0K	-307.330155
Energy at 298.15K	-307.336897
Nuclear repulsion energy	272.036302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3626	47.91
2	A'	3250	3085	5.29
3	A'	3243	3079	20.15
4	A'	3228	3064	20.36
5	A'	3219	3056	0.15
6	A'	3197	3035	16.31
7	A'	1699	1613	45.36
8	A'	1686	1600	41.16
9	A'	1563	1484	60.19
10	A'	1530	1453	31.02
11	A'	1402	1331	26.02
12	A'	1375	1305	16.96
13	A'	1330	1263	81.21
14	A'	1217	1155	140.64
15	A'	1204	1143	6.49
16	A'	1189	1128	6.80
17	A'	1111	1055	12.08
18	A'	1063	1009	4.02
19	A'	1015	964	0.35
20	A'	840	798	17.02
21	A'	624	592	0.37
22	A'	530	503	0.84
23	A'	402	382	10.80
24	A"	990	940	0.16
25	A"	963	914	0.09
26	A"	892	847	6.60
27	A"	829	787	0.01
28	A"	767	728	61.83
29	A"	702	667	12.82
30	A"	519	492	7.02
31	A"	420	399	0.19
32	A"	370	351	126.58
33	A"	234	222	0.74

Atom	x (Å)	y (Å)
C1	0.000	0.938
C2	-1.200	0.232
C3	-1.183	-1.158
C4	0.021	-1.849
C5	1.215	-1.134
C6	1.212	0.252
O7	0.050	2.296
H8	-0.851	2.641
H9	-2.145	0.768
H10	-2.123	-1.699
H11	0.030	-2.932
H12	2.162	-1.662
H13	2.134	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3924	2.4068	2.7873	2.4022	1.3929	1.3588	1.9038	2.1516	3.3855	3.8709	3.3819	2.1373
C2	1.3924		1.3896	2.4125	2.7743	2.4122	2.4133	2.4346	1.0868	2.1400	3.3951	3.8589	3.3857
C3	2.4068	1.3896		1.3883	2.3980	2.7795	3.6673	3.8134	2.1530	1.0846	2.1500	3.3831	3.8627
C4	2.7873	2.4125	1.3883		1.3916	2.4155	4.1452	4.5741	3.3973	2.1491	1.0836	2.1494	3.4054
C5	2.4022	2.7743	2.3980	1.3916		1.3864	3.6225	4.3036	3.8610	3.3852	2.1535	1.0846	2.1608
C6	1.3929	2.4122	2.7795	2.4155	1.3864		2.3511	3.1566	3.3966	3.8640	3.3971	2.1372	1.0834
O7	1.3588	2.4133	3.6673	4.1452	3.6225	2.3511		0.9650	2.6743	4.5478	5.2287	4.4865	2.5529
H8	1.9038	2.4346	3.8134	4.5741	4.3036	3.1566	0.9650		2.2763	4.5227	5.6430	5.2535	3.4961
H9	2.1516	1.0868	2.1530	3.3973	3.8610	3.3966	2.6743	2.2763		2.4675	4.2929	4.9456	4.2793
H10	3.3855	2.1400	1.0846	2.1491	3.3852	3.8640	4.5478	4.5227	2.4675		2.4816	4.2853	4.9472
H11	3.8709	3.3951	2.1500	1.0836	2.1535	3.3971	5.2287	5.6430	4.2929	2.4816		2.4817	4.3033
H12	3.3819	3.8589	3.3831	2.1494	1.0846	2.1372	4.4865	5.2535	4.9456	4.2853	2.4817		2.4838
H13	2.1373	3.3857	3.8627	3.4054	2.1608	1.0834	2.5529	3.4961	4.2793	4.9472	4.3033	2.4838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.792	C1	C2	H9	119.921
C1	C6	C5	119.611	C1	C6	H13	118.802
C1	O7	H8	108.842	C2	C1	C6	120.007
C2	C1	O7	122.603	C2	C3	C4	120.559
C2	C3	H10	119.239	C3	C2	H9	120.287
C3	C4	C5	119.225	C3	C4	H11	120.360
C4	C3	H10	120.202	C4	C5	C6	120.805
C4	C5	H12	119.952	C5	C4	H11	120.415
C5	C6	H13	121.587	C6	C1	O7	117.390
C6	C5	H12	119.243

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B1B95/6-31G*

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	0.334
2	C	-0.218
3	C	-0.163
4	C	-0.163
5	C	-0.164
6	C	-0.180
7	O	-0.651
8	H	0.420
9	H	0.145
10	H	0.158
11	H	0.154
12	H	0.159
13	H	0.169

	x	y	z	Total
	-1.369	0.038	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	10.780	-0.250	0.000
y	-0.250	11.895	0.000
z	0.000	0.000	3.403

<r²>	184.602
(<r²>)^1/2	13.587

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)