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	hartrees
Energy at 0K	-307.392216
Energy at 298.15K	-307.398819
Nuclear repulsion energy	268.162881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3655	43.00
2	A'	3124	3118	6.19
3	A'	3117	3112	19.85
4	A'	3104	3098	19.09
5	A'	3096	3091	0.20
6	A'	3079	3073	15.27
7	A'	1582	1579	18.31
8	A'	1572	1569	58.34
9	A'	1463	1460	37.14
10	A'	1441	1438	30.65
11	A'	1338	1335	16.14
12	A'	1309	1307	11.52
13	A'	1219	1216	62.15
14	A'	1156	1154	126.83
15	A'	1150	1148	25.88
16	A'	1140	1138	7.36
17	A'	1057	1055	12.04
18	A'	1008	1006	5.51
19	A'	975	973	1.59
20	A'	794	793	21.69
21	A'	610	609	0.32
22	A'	516	515	2.30
23	A'	389	389	8.77
24	A"	952	950	0.27
25	A"	928	926	0.01
26	A"	860	858	5.73
27	A"	789	788	0.01
28	A"	737	735	39.31
29	A"	682	681	36.74
30	A"	496	495	17.08
31	A"	408	407	0.18
32	A"	374	373	89.26
33	A"	220	220	0.31

Atom	x (Å)	y (Å)
C1	0.000	0.946
C2	-1.219	0.235
C3	-1.202	-1.174
C4	0.019	-1.874
C5	1.230	-1.151
C6	1.229	0.254
O7	0.056	2.334
H8	-0.853	2.688
H9	-2.174	0.778
H10	-2.153	-1.722
H11	0.028	-2.971
H12	2.188	-1.687
H13	2.165	0.826

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4109	2.4369	2.8205	2.4319	1.4106	1.3884	1.9394	2.1807	3.4286	3.9170	3.4240	2.1679
C2	1.4109		1.4086	2.4455	2.8140	2.4479	2.4554	2.4803	1.0992	2.1687	3.4394	3.9116	3.4344
C3	2.4369	1.4086		1.4080	2.4325	2.8197	3.7260	3.8775	2.1803	1.0975	2.1778	3.4290	3.9159
C4	2.8205	2.4455	1.4080		1.4103	2.4485	4.2079	4.6449	3.4417	2.1770	1.0965	2.1771	3.4490
C5	2.4319	2.8140	2.4325	1.4103		1.4059	3.6775	4.3683	3.9133	3.4307	2.1806	1.0976	2.1875
C6	1.4106	2.4479	2.8197	2.4485	1.4059		2.3873	3.2028	3.4435	3.9172	3.4415	2.1655	1.0963
O7	1.3884	2.4554	3.7260	4.2079	3.6775	2.3873		0.9757	2.7192	4.6183	5.3043	4.5511	2.5916
H8	1.9394	2.4803	3.8775	4.6449	4.3683	3.2028	0.9757		2.3226	4.5980	5.7269	5.3284	3.5454
H9	2.1807	1.0992	2.1803	3.4417	3.9133	3.4435	2.7192	2.3226		2.5005	4.3477	5.0108	4.3390
H10	3.4286	2.1687	1.0975	2.1770	3.4307	3.9172	4.6183	4.5980	2.5005		2.5126	4.3409	5.0133
H11	3.9170	3.4394	2.1778	1.0965	2.1806	3.4415	5.3043	5.7269	4.3477	2.5126		2.5127	4.3569
H12	3.4240	3.9116	3.4290	2.1771	1.0976	2.1655	4.5511	5.3284	5.0108	4.3409	2.5127		2.5138
H13	2.1679	3.4344	3.9159	3.4490	2.1875	1.0963	2.5916	3.5454	4.3390	5.0133	4.3569	2.5138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.608	C1	C2	H9	120.114
C1	C6	C5	119.415	C1	C6	H13	119.175
C1	O7	H8	108.991	C2	C1	C6	120.351
C2	C1	O7	122.595	C2	C3	C4	120.510
C2	C3	H10	119.335	C3	C2	H9	120.278
C3	C4	C5	119.333	C3	C4	H11	120.303
C4	C3	H10	120.155	C4	C5	C6	120.783
C4	C5	H12	119.959	C5	C4	H11	120.364
C5	C6	H13	121.410	C6	C1	O7	117.053
C6	C5	H12	119.258

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: BLYP/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	0.556
2	C	0.865
3	C	0.944
4	C	0.566
5	C	1.103
6	C	0.727
7	O	-0.527
8	H	0.144
9	H	-1.039
10	H	-0.839
11	H	-0.828
12	H	-0.847
13	H	-0.825

	x	y	z	Total
	-1.237	-0.008	0.000	1.237
CHELPG
AIM
ESP

	x	y	z
x	13.238	-0.237	0.000
y	-0.237	14.795	0.000
z	0.000	0.000	7.197

<r²>	190.686
(<r²>)^1/2	13.809

All results from a given calculation for C6H5OH (phenol)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)