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	hartrees
Energy at 0K	-307.437468
Energy at 298.15K	-307.444269
Nuclear repulsion energy	271.218479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3716	63.85
2	A'	3235	3100	4.70
3	A'	3229	3094	13.76
4	A'	3215	3081	14.36
5	A'	3207	3073	0.18
6	A'	3188	3055	12.67
7	A'	1678	1608	40.59
8	A'	1668	1598	52.38
9	A'	1534	1470	66.18
10	A'	1504	1441	27.70
11	A'	1395	1337	16.18
12	A'	1353	1296	17.54
13	A'	1298	1244	86.88
14	A'	1201	1151	122.11
15	A'	1186	1137	8.24
16	A'	1171	1122	5.59
17	A'	1098	1052	12.21
18	A'	1054	1010	5.77
19	A'	1010	968	0.37
20	A'	835	800	18.88
21	A'	627	601	0.37
22	A'	532	510	1.52
23	A'	404	387	9.84
24	A"	989	947	0.19
25	A"	973	933	0.03
26	A"	900	862	7.20
27	A"	829	794	0.02
28	A"	767	735	52.69
29	A"	704	675	32.70
30	A"	517	495	16.06
31	A"	420	403	0.32
32	A"	370	355	96.38
33	A"	230	221	0.69

Atom	x (Å)	y (Å)
C1	0.000	0.940
C2	-1.204	0.233
C3	-1.187	-1.161
C4	0.021	-1.854
C5	1.219	-1.137
C6	1.216	0.254
O7	0.049	2.302
H8	-0.846	2.653
H9	-2.154	0.771
H10	-2.130	-1.706
H11	0.031	-2.943
H12	2.170	-1.668
H13	2.144	0.823

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3961	2.4127	2.7939	2.4080	1.3959	1.3636	1.9107	2.1602	3.3967	3.8824	3.3925	2.1467
C2	1.3961		1.3939	2.4202	2.7832	2.4200	2.4194	2.4465	1.0913	2.1488	3.4072	3.8728	3.3992
C3	2.4127	1.3939		1.3929	2.4055	2.7884	3.6773	3.8292	2.1600	1.0895	2.1581	3.3951	3.8767
C4	2.7939	2.4202	1.3929		1.3955	2.4231	4.1566	4.5898	3.4088	2.1566	1.0885	2.1569	3.4166
C5	2.4080	2.7832	2.4055	1.3955		1.3912	3.6328	4.3159	3.8745	3.3967	2.1611	1.0896	2.1678
C6	1.3959	2.4200	2.7884	2.4231	1.3912		2.3572	3.1631	3.4089	3.8779	3.4092	2.1457	1.0884
O7	1.3636	2.4194	3.6773	4.1566	3.6328	2.3572		0.9613	2.6831	4.5626	5.2450	4.5011	2.5637
H8	1.9107	2.4465	3.8292	4.5898	4.3159	3.1631	0.9613		2.2921	4.5444	5.6639	5.2693	3.5047
H9	2.1602	1.0913	2.1600	3.4088	3.8745	3.4089	2.6831	2.2921		2.4768	4.3082	4.9640	4.2974
H10	3.3967	2.1488	1.0895	2.1566	3.3967	3.8779	4.5626	4.5444	2.4768		2.4899	4.3005	4.9661
H11	3.8824	3.4072	2.1581	1.0885	2.1611	3.4092	5.2450	5.6639	4.3082	2.4899		2.4903	4.3181
H12	3.3925	3.8728	3.3951	2.1569	1.0896	2.1457	4.5011	5.2693	4.9640	4.3005	2.4903		2.4913
H13	2.1467	3.3992	3.8767	3.4166	2.1678	1.0884	2.5637	3.5047	4.2974	4.9661	4.3181	2.4913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.707	C1	C2	H9	120.060
C1	C6	C5	119.530	C1	C6	H13	119.039
C1	O7	H8	109.319	C2	C1	C6	120.167
C2	C1	O7	122.491	C2	C3	C4	120.555
C2	C3	H10	119.316	C3	C2	H9	120.233
C3	C4	C5	119.236	C3	C4	H11	120.354
C4	C3	H10	120.129	C4	C5	C6	120.805
C4	C5	H12	119.938	C5	C4	H11	120.410
C5	C6	H13	121.431	C6	C1	O7	117.342
C6	C5	H12	119.256

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.852
2	C	0.420
3	C	0.670
4	C	0.302
5	C	0.867
6	C	0.405
7	O	-0.691
8	H	0.180
9	H	-0.746
10	H	-0.568
11	H	-0.558
12	H	-0.572
13	H	-0.561

	x	y	z	Total
	-1.273	-0.008	0.000	1.273
CHELPG
AIM
ESP

	x	y	z
x	12.452	-0.209	0.000
y	-0.209	13.746	0.000
z	0.000	0.000	6.885

<r²>	186.323
(<r²>)^1/2	13.650

All results from a given calculation for C6H5OH (phenol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)