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	hartrees
Energy at 0K	-305.446568
Energy at 298.15K	-305.453784
Nuclear repulsion energy	272.246771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4047	3654	68.19
2	A'	3405	3075	4.90
3	A'	3389	3060	24.45
4	A'	3372	3044	30.36
5	A'	3360	3034	1.32
6	A'	3346	3021	12.39
7	A'	1813	1637	41.39
8	A'	1797	1623	36.71
9	A'	1682	1518	53.35
10	A'	1644	1485	20.69
11	A'	1512	1365	18.66
12	A'	1399	1263	0.61
13	A'	1385	1251	80.66
14	A'	1313	1186	13.08
15	A'	1299	1173	59.63
16	A'	1254	1132	127.33
17	A'	1189	1074	23.88
18	A'	1138	1027	2.32
19	A'	1110	1002	6.68
20	A'	892	805	26.97
21	A'	701	633	0.27
22	A'	585	528	2.95
23	A'	432	390	14.69
24	A"	1169	1056	1.38
25	A"	1138	1027	0.04
26	A"	1047	946	17.18
27	A"	964	870	0.02
28	A"	875	790	114.50
29	A"	790	713	25.49
30	A"	575	519	7.82
31	A"	476	429	0.13
32	A"	323	292	212.73
33	A"	262	236	4.22

Atom	x (Å)	y (Å)
C1	0.000	0.925
C2	-1.200	0.233
C3	-1.187	-1.156
C4	0.014	-1.848
C5	1.210	-1.139
C6	1.209	0.245
O7	0.060	2.301
H8	-0.784	2.736
H9	-2.133	0.765
H10	-2.117	-1.692
H11	0.020	-2.921
H12	2.145	-1.666
H13	2.119	0.810

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3852	2.3961	2.7732	2.3926	1.3868	1.3775	1.9739	2.1392	3.3660	3.8457	3.3636	2.1219
C2	1.3852		1.3893	2.4090	2.7730	2.4085	2.4218	2.5378	1.0746	2.1321	3.3813	3.8461	3.3684
C3	2.3961	1.3893		1.3856	2.3970	2.7754	3.6756	3.9136	2.1421	1.0731	2.1378	3.3706	3.8463
C4	2.7732	2.4090	1.3856		1.3907	2.4103	4.1497	4.6535	3.3822	2.1363	1.0725	2.1390	3.3906
C5	2.3926	2.7730	2.3970	1.3907		1.3842	3.6275	4.3585	3.8476	3.3725	2.1422	1.0731	2.1504
C6	1.3868	2.4085	2.7754	2.4103	1.3842		2.3554	3.1904	3.3821	3.8486	3.3813	2.1281	1.0711
O7	1.3775	2.4218	3.6756	4.1497	3.6275	2.3554		0.9497	2.6774	4.5480	5.2220	4.4818	2.5424
H8	1.9739	2.5378	3.9136	4.6535	4.3585	3.1904	0.9497		2.3884	4.6245	5.7140	5.2878	3.4842
H9	2.1392	1.0746	2.1421	3.3822	3.8476	3.3821	2.6774	2.3884		2.4574	4.2690	4.9207	4.2522
H10	3.3660	2.1321	1.0731	2.1363	3.3725	3.8486	4.5480	4.6245	2.4574		2.4654	4.2619	4.9193
H11	3.8457	3.3813	2.1378	1.0725	2.1422	3.3813	5.2220	5.7140	4.2690	2.4654		2.4672	4.2801
H12	3.3636	3.8461	3.3706	2.1390	1.0731	2.1281	4.4818	5.2878	4.9207	4.2619	2.4672		2.4759
H13	2.1219	3.3684	3.8463	3.3906	2.1504	1.0711	2.5424	3.4842	4.2522	4.9193	4.2801	2.4759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.448	C1	C2	H9	120.312
C1	C6	C5	119.419	C1	C6	H13	118.817
C1	O7	H8	114.784	C2	C1	C6	120.657
C2	C1	O7	122.469	C2	C3	C4	120.482
C2	C3	H10	119.404	C3	C2	H9	120.240
C3	C4	C5	119.396	C3	C4	H11	120.313
C4	C3	H10	120.115	C4	C5	C6	120.598
C4	C5	H12	119.940	C5	C4	H11	120.291
C5	C6	H13	121.764	C6	C1	O7	116.875
C6	C5	H12	119.462

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/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	0.363
2	C	-0.228
3	C	-0.187
4	C	-0.213
5	C	-0.186
6	C	-0.200
7	O	-0.792
8	H	0.415
9	H	0.197
10	H	0.204
11	H	0.200
12	H	0.204
13	H	0.225

	x	y	z	Total
	-1.661	-0.607	0.000	1.768
CHELPG
AIM
ESP

	x	y	z
x	10.199	-0.244	0.000
y	-0.244	10.998	0.000
z	0.000	0.000	2.879

<r²>	185.553
(<r²>)^1/2	13.622

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)