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	hartrees
Energy at 0K	-307.440553
Energy at 298.15K	-307.447356
HF Energy	-307.440553
Nuclear repulsion energy	272.045979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3746	64.12
2	A'	3227	3087	8.36
3	A'	3218	3078	16.50
4	A'	3206	3067	16.42
5	A'	3198	3059	0.07
6	A'	3179	3041	13.69
7	A'	1687	1613	54.69
8	A'	1673	1600	37.43
9	A'	1552	1484	66.99
10	A'	1516	1451	31.94
11	A'	1379	1319	42.46
12	A'	1353	1294	7.83
13	A'	1317	1260	82.93
14	A'	1214	1161	130.25
15	A'	1204	1151	2.61
16	A'	1181	1130	13.22
17	A'	1107	1059	12.36
18	A'	1057	1011	5.82
19	A'	1019	974	1.23
20	A'	842	806	18.78
21	A'	635	608	0.38
22	A'	541	518	1.43
23	A'	415	397	10.20
24	A"	999	956	0.03
25	A"	981	939	0.08
26	A"	898	859	7.96
27	A"	833	797	0.05
28	A"	768	735	63.88
29	A"	705	675	29.54
30	A"	522	500	14.30
31	A"	424	405	0.59
32	A"	341	326	114.48
33	A"	232	221	1.33

Atom	x (Å)	y (Å)
C1	0.000	0.936
C2	-1.200	0.233
C3	-1.184	-1.156
C4	0.019	-1.847
C5	1.214	-1.135
C6	1.211	0.251
O7	0.053	2.297
H8	-0.842	2.641
H9	-2.145	0.768
H10	-2.123	-1.698
H11	0.028	-2.931
H12	2.160	-1.663
H13	2.133	0.819

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3908	2.4040	2.7835	2.4002	1.3916	1.3620	1.9013	2.1517	3.3826	3.8667	3.3797	2.1365
C2	1.3908		1.3894	2.4114	2.7742	2.4115	2.4145	2.4343	1.0861	2.1397	3.3935	3.8582	3.3845
C3	2.4040	1.3894		1.3873	2.3974	2.7779	3.6680	3.8125	2.1513	1.0839	2.1484	3.3818	3.8607
C4	2.7835	2.4114	1.3873		1.3908	2.4134	4.1445	4.5701	3.3950	2.1473	1.0832	2.1486	3.4030
C5	2.4002	2.7742	2.3974	1.3908		1.3858	3.6227	4.2988	3.8604	3.3835	2.1520	1.0840	2.1596
C6	1.3916	2.4115	2.7779	2.4134	1.3858		2.3512	3.1507	3.3961	3.8618	3.3946	2.1366	1.0830
O7	1.3620	2.4145	3.6680	4.1445	3.6227	2.3512		0.9586	2.6775	4.5486	5.2276	4.4860	2.5518
H8	1.9013	2.4343	3.8125	4.5701	4.2988	3.1507	0.9586		2.2815	4.5235	5.6389	5.2476	3.4885
H9	2.1517	1.0861	2.1513	3.3950	3.8604	3.3961	2.6775	2.2815		2.4658	4.2898	4.9443	4.2787
H10	3.3826	2.1397	1.0839	2.1473	3.3835	3.8618	4.5486	4.5235	2.4658		2.4790	4.2829	4.9445
H11	3.8667	3.3935	2.1484	1.0832	2.1520	3.3946	5.2276	5.6389	4.2898	2.4790		2.4802	4.3004
H12	3.3797	3.8582	3.3818	2.1486	1.0840	2.1366	4.4860	5.2476	4.9443	4.2829	2.4802		2.4828
H13	2.1365	3.3845	3.8607	3.4030	2.1596	1.0830	2.5518	3.4885	4.2787	4.9445	4.3004	2.4828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.688	C1	C2	H9	120.117
C1	C6	C5	119.581	C1	C6	H13	118.864
C1	O7	H8	108.794	C2	C1	C6	120.148
C2	C1	O7	122.590	C2	C3	C4	120.554
C2	C3	H10	119.278	C3	C2	H9	120.195
C3	C4	C5	119.297	C3	C4	H11	120.334
C4	C3	H10	120.168	C4	C5	C6	120.732
C4	C5	H12	119.984	C5	C4	H11	120.370
C5	C6	H13	121.556	C6	C1	O7	117.261
C6	C5	H12	119.284

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: wB97X-D/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	0.159
2	C	-0.150
3	C	-0.108
4	C	-0.122
5	C	-0.104
6	C	-0.112
7	O	-0.370
8	H	0.254
9	H	0.104
10	H	0.110
11	H	0.107
12	H	0.111
13	H	0.122

	x	y	z	Total
	-1.361	0.039	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	11.259	-0.232	0.000
y	-0.232	12.291	0.000
z	0.000	0.000	4.436

<r²>	185.045
(<r²>)^1/2	13.603

All results from a given calculation for C6H5OH (phenol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₅OH (phenol)