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	hartrees
Energy at 0K	-307.313410
Energy at 298.15K	-307.320291
Nuclear repulsion energy	270.497605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3540	35.55
2	A'	3270	3095	3.93
3	A'	3258	3084	20.29
4	A'	3241	3067	23.41
5	A'	3231	3058	0.24
6	A'	3213	3041	13.49
7	A'	1699	1608	33.62
8	A'	1680	1591	33.30
9	A'	1572	1488	43.99
10	A'	1536	1454	23.06
11	A'	1414	1339	17.83
12	A'	1402	1327	7.71
13	A'	1318	1248	36.28
14	A'	1232	1166	3.95
15	A'	1225	1160	1.03
16	A'	1200	1136	201.65
17	A'	1122	1062	23.46
18	A'	1071	1014	6.09
19	A'	1042	986	2.20
20	A'	842	797	24.44
21	A'	651	616	0.34
22	A'	546	517	2.01
23	A'	403	381	13.50
24	A"	1033	978	0.35
25	A"	1003	950	0.07
26	A"	929	879	8.91
27	A"	860	814	0.00
28	A"	789	747	82.53
29	A"	722	684	26.70
30	A"	527	498	10.87
31	A"	434	411	0.00
32	A"	370	350	176.99
33	A"	238	225	0.66

Atom	x (Å)	y (Å)
C1	0.000	0.933
C2	-1.208	0.233
C3	-1.194	-1.163
C4	0.015	-1.858
C5	1.218	-1.144
C6	1.216	0.248
O7	0.063	2.316
H8	-0.822	2.719
H9	-2.152	0.769
H10	-2.133	-1.704
H11	0.023	-2.941
H12	2.163	-1.675
H13	2.135	0.819

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3961	2.4119	2.7906	2.4078	1.3957	1.3846	1.9658	2.1579	3.3916	3.8737	3.3881	2.1382
C2	1.3961		1.3957	2.4221	2.7892	2.4239	2.4401	2.5158	1.0858	2.1465	3.4038	3.8731	3.3940
C3	2.4119	1.3957		1.3947	2.4115	2.7922	3.6988	3.8993	2.1568	1.0839	2.1543	3.3953	3.8741
C4	2.7906	2.4221	1.3947		1.3980	2.4236	4.1740	4.6524	3.4058	2.1538	1.0831	2.1549	3.4142
C5	2.4078	2.7892	2.4115	1.3980		1.3920	3.6481	4.3683	3.8750	3.3970	2.1576	1.0839	2.1669
C6	1.3957	2.4239	2.7922	2.4236	1.3920		2.3682	3.2028	3.4079	3.8761	3.4044	2.1433	1.0821
O7	1.3846	2.4401	3.6988	4.1740	3.6481	2.3682		0.9717	2.7009	4.5806	5.2570	4.5100	2.5569
H8	1.9658	2.5158	3.8993	4.6524	4.3683	3.2028	0.9717		2.3597	4.6131	5.7222	5.3116	3.5147
H9	2.1579	1.0858	2.1568	3.4058	3.8750	3.4079	2.7009	2.3597		2.4738	4.3006	4.9589	4.2872
H10	3.3916	2.1465	1.0839	2.1538	3.3970	3.8761	4.5806	4.6131	2.4738		2.4852	4.2956	4.9579
H11	3.8737	3.4038	2.1543	1.0831	2.1576	3.4044	5.2570	5.7222	4.3006	2.4852		2.4861	4.3124
H12	3.3881	3.8731	3.3953	2.1549	1.0839	2.1433	4.5100	5.3116	4.9589	4.2956	2.4861		2.4941
H13	2.1382	3.3940	3.8741	3.4142	2.1669	1.0821	2.5569	3.5147	4.2872	4.9579	4.3124	2.4941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.520	C1	C2	H9	120.274
C1	C6	C5	119.472	C1	C6	H13	118.748
C1	O7	H8	111.892	C2	C1	C6	120.501
C2	C1	O7	122.688	C2	C3	C4	120.462
C2	C3	H10	119.384	C3	C2	H9	120.207
C3	C4	C5	119.433	C3	C4	H11	120.272
C4	C3	H10	120.154	C4	C5	C6	120.613
C4	C5	H12	119.985	C5	C4	H11	120.296
C5	C6	H13	121.780	C6	C1	O7	116.810
C6	C5	H12	119.402

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: mPW1PW91/6-31G

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	0.253
2	C	-0.173
3	C	-0.177
4	C	-0.165
5	C	-0.178
6	C	-0.145
7	O	-0.654
8	H	0.386
9	H	0.161
10	H	0.170
11	H	0.166
12	H	0.170
13	H	0.186

	x	y	z	Total
	-1.587	-0.257	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	10.626	-0.275	0.000
y	-0.275	11.843	0.000
z	0.000	0.000	2.989

<r²>	186.844
(<r²>)^1/2	13.669

All results from a given calculation for C6H5OH (phenol)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)