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	hartrees
Energy at 0K	-307.419759
Energy at 298.15K	-307.426574
Nuclear repulsion energy	272.201670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3714	57.65
2	A'	3235	3088	5.21
3	A'	3228	3082	14.86
4	A'	3213	3067	15.81
5	A'	3204	3059	0.35
6	A'	3183	3039	13.63
7	A'	1679	1603	46.79
8	A'	1665	1590	38.25
9	A'	1548	1478	61.07
10	A'	1514	1445	30.51
11	A'	1386	1323	26.39
12	A'	1362	1300	11.71
13	A'	1322	1263	78.23
14	A'	1208	1153	127.90
15	A'	1195	1141	6.36
16	A'	1178	1125	6.72
17	A'	1104	1054	11.16
18	A'	1057	1009	4.13
19	A'	1014	968	0.64
20	A'	839	801	16.04
21	A'	627	599	0.36
22	A'	534	510	0.85
23	A'	408	389	9.40
24	A"	989	944	0.35
25	A"	960	917	0.13
26	A"	902	861	6.76
27	A"	838	800	0.06
28	A"	779	743	46.54
29	A"	713	681	17.43
30	A"	525	501	6.99
31	A"	422	403	0.06
32	A"	379	362	105.05
33	A"	234	224	0.66

Atom	x (Å)	y (Å)
C1	0.000	0.940
C2	-1.199	0.232
C3	-1.182	-1.157
C4	0.022	-1.848
C5	1.215	-1.133
C6	1.212	0.253
O7	0.048	2.294
H8	-0.848	2.637
H9	-2.144	0.768
H10	-2.122	-1.699
H11	0.032	-2.932
H12	2.162	-1.661
H13	2.134	0.821

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3922	2.4070	2.7881	2.4027	1.3931	1.3555	1.8971	2.1509	3.3854	3.8713	3.3821	2.1371
C2	1.3922		1.3891	2.4118	2.7730	2.4108	2.4099	2.4301	1.0864	2.1396	3.3943	3.8575	3.3844
C3	2.4070	1.3891		1.3879	2.3969	2.7780	3.6640	3.8084	2.1519	1.0844	2.1497	3.3820	3.8611
C4	2.7881	2.4118	1.3879		1.3911	2.4147	4.1428	4.5685	3.3960	2.1484	1.0832	2.1489	3.4042
C5	2.4027	2.7730	2.3969	1.3911		1.3859	3.6209	4.2974	3.8594	3.3840	2.1526	1.0845	2.1598
C6	1.3931	2.4108	2.7780	2.4147	1.3859		2.3504	3.1508	3.3951	3.8624	3.3958	2.1366	1.0832
O7	1.3555	2.4099	3.6640	4.1428	3.6209	2.3504		0.9590	2.6709	4.5440	5.2259	4.4851	2.5539
H8	1.8971	2.4301	3.8084	4.5685	4.2974	3.1508	0.9590		2.2741	4.5182	5.6372	5.2471	3.4911
H9	2.1509	1.0864	2.1519	3.3960	3.8594	3.3951	2.6709	2.2741		2.4663	4.2916	4.9439	4.2781
H10	3.3854	2.1396	1.0844	2.1484	3.3840	3.8624	4.5440	4.5182	2.4663		2.4813	4.2840	4.9454
H11	3.8713	3.3943	2.1497	1.0832	2.1526	3.3958	5.2259	5.6372	4.2916	2.4813		2.4807	4.3014
H12	3.3821	3.8575	3.3820	2.1489	1.0845	2.1366	4.4851	5.2471	4.9439	4.2840	2.4807		2.4824
H13	2.1371	3.3844	3.8611	3.4042	2.1598	1.0832	2.5539	3.4911	4.2781	4.9454	4.3014	2.4824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.858	C1	C2	H9	119.892
C1	C6	C5	119.678	C1	C6	H13	118.778
C1	O7	H8	108.894	C2	C1	C6	119.889
C2	C1	O7	122.570	C2	C3	C4	120.567
C2	C3	H10	119.248	C3	C2	H9	120.250
C3	C4	C5	119.200	C3	C4	H11	120.402
C4	C3	H10	120.185	C4	C5	C6	120.807
C4	C5	H12	119.955	C5	C4	H11	120.397
C5	C6	H13	121.544	C6	C1	O7	117.541
C6	C5	H12	119.239

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: mPW1PW91/6-31G(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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Number	Element	Mulliken
1	C	0.430
2	C	-0.290
3	C	-0.112
4	C	-0.163
5	C	-0.116
6	C	-0.222
7	O	-0.478
8	H	0.314
9	H	0.116
10	H	0.129
11	H	0.126
12	H	0.130
13	H	0.136

	x	y	z	Total
	-1.262	0.135	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	11.077	-0.244	0.000
y	-0.244	12.221	0.000
z	0.000	0.000	4.268

<r²>	184.349
(<r²>)^1/2	13.578

All results from a given calculation for C6H5OH (phenol)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OH (phenol)