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	hartrees
Energy at 0K	-307.413116
Energy at 298.15K	-307.419866
Nuclear repulsion energy	271.648204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3680	38.40
2	A'	3208	3088	7.14
3	A'	3201	3081	25.40
4	A'	3186	3067	23.00
5	A'	3177	3059	0.06
6	A'	3154	3037	18.28
7	A'	1671	1609	45.01
8	A'	1657	1595	41.84
9	A'	1543	1485	54.62
10	A'	1513	1456	37.56
11	A'	1385	1334	42.72
12	A'	1367	1316	8.55
13	A'	1303	1254	76.82
14	A'	1212	1167	146.49
15	A'	1195	1150	7.73
16	A'	1180	1136	7.48
17	A'	1100	1059	13.41
18	A'	1051	1012	5.74
19	A'	1013	976	1.46
20	A'	835	803	19.17
21	A'	630	607	0.40
22	A'	535	515	1.37
23	A'	405	390	11.24
24	A"	972	936	0.12
25	A"	948	913	0.09
26	A"	882	849	8.91
27	A"	816	785	0.02
28	A"	762	733	68.32
29	A"	698	672	30.22
30	A"	516	496	16.81
31	A"	420	404	0.38
32	A"	370	356	129.34
33	A"	231	222	1.00

Atom	x (Å)	y (Å)
C1	0.000	0.941
C2	-1.201	0.231
C3	-1.184	-1.160
C4	0.021	-1.852
C5	1.216	-1.136
C6	1.213	0.252
O7	0.049	2.301
H8	-0.845	2.654
H9	-2.149	0.765
H10	-2.125	-1.702
H11	0.031	-2.937
H12	2.165	-1.664
H13	2.136	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3947	2.4115	2.7926	2.4063	1.3947	1.3609	1.9106	2.1565	3.3915	3.8778	3.3872	2.1397
C2	1.3947		1.3915	2.4152	2.7771	2.4140	2.4176	2.4485	1.0885	2.1434	3.3995	3.8632	3.3891
C3	2.4115	1.3915		1.3900	2.4010	2.7824	3.6739	3.8290	2.1538	1.0861	2.1529	3.3875	3.8672
C4	2.7926	2.4152	1.3900		1.3935	2.4183	4.1526	4.5884	3.4003	2.1516	1.0852	2.1525	3.4094
C5	2.4063	2.7771	2.4010	1.3935		1.3879	3.6290	4.3142	3.8656	3.3895	2.1565	1.0861	2.1629
C6	1.3947	2.4140	2.7824	2.4183	1.3879		2.3558	3.1631	3.4013	3.8685	3.4012	2.1398	1.0850
O7	1.3609	2.4176	3.6739	4.1526	3.6290	2.3558		0.9621	2.6816	4.5556	5.2376	4.4939	2.5576
H8	1.9106	2.4485	3.8290	4.5884	4.3142	3.1631	0.9621		2.2949	4.5405	5.6593	5.2640	3.4996
H9	2.1565	1.0885	2.1538	3.4003	3.8656	3.4013	2.6816	2.2949		2.4681	4.2969	4.9517	4.2861
H10	3.3915	2.1434	1.0861	2.1516	3.3895	3.8685	4.5556	4.5405	2.4681		2.4848	4.2909	4.9532
H11	3.8778	3.3995	2.1529	1.0852	2.1565	3.4012	5.2376	5.6593	4.2969	2.4848		2.4852	4.3084
H12	3.3872	3.8632	3.3875	2.1525	1.0861	2.1398	4.4939	5.2640	4.9517	4.2909	2.4852		2.4861
H13	2.1397	3.3891	3.8672	3.4094	2.1629	1.0850	2.5576	3.4996	4.2861	4.9532	4.3084	2.4861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.887	C1	C2	H9	120.048
C1	C6	C5	119.717	C1	C6	H13	118.750
C1	O7	H8	109.467	C2	C1	C6	119.860
C2	C1	O7	122.648	C2	C3	C4	120.532
C2	C3	H10	119.285	C3	C2	H9	120.065
C3	C4	C5	119.214	C3	C4	H11	120.376
C4	C3	H10	120.182	C4	C5	C6	120.789
C4	C5	H12	119.959	C5	C4	H11	120.409
C5	C6	H13	121.533	C6	C1	O7	117.492
C6	C5	H12	119.252

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3PW91/6-311G*

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	0.277
2	C	-0.278
3	C	-0.204
4	C	-0.212
5	C	-0.201
6	C	-0.231
7	O	-0.572
8	H	0.400
9	H	0.200
10	H	0.202
11	H	0.200
12	H	0.202
13	H	0.217

	x	y	z	Total
	-1.431	0.078	0.000	1.434
CHELPG
AIM
ESP

	x	y	z
x	11.264	-0.250	0.000
y	-0.250	12.385	-0.001
z	0.000	-0.001	4.326

<r²>	185.504
(<r²>)^1/2	13.620

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)