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	hartrees
Energy at 0K	-307.590313
Energy at 298.15K	-307.597113
HF Energy	-307.590313
Nuclear repulsion energy	271.735761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3687	60.53
2	A'	3196	3092	5.06
3	A'	3190	3086	15.12
4	A'	3176	3073	15.08
5	A'	3168	3065	0.14
6	A'	3149	3047	13.08
7	A'	1646	1593	35.23
8	A'	1636	1583	49.80
9	A'	1532	1482	52.62
10	A'	1505	1456	22.40
11	A'	1375	1330	23.53
12	A'	1348	1304	6.72
13	A'	1279	1237	88.44
14	A'	1193	1154	123.75
15	A'	1191	1153	7.64
16	A'	1176	1138	23.81
17	A'	1095	1059	12.99
18	A'	1045	1011	4.26
19	A'	1019	985	3.14
20	A'	830	803	20.96
21	A'	633	613	0.32
22	A'	536	519	2.15
23	A'	407	393	9.28
24	A"	1002	970	0.21
25	A"	981	949	0.02
26	A"	906	877	6.51
27	A"	834	807	0.00
28	A"	773	748	53.55
29	A"	704	681	29.66
30	A"	517	500	12.87
31	A"	423	409	0.42
32	A"	355	344	96.74
33	A"	230	222	0.84

Atom	x (Å)	y (Å)
C1	0.000	0.938
C2	-1.200	0.231
C3	-1.184	-1.160
C4	0.020	-1.852
C5	1.216	-1.137
C6	1.213	0.251
O7	0.049	2.302
H8	-0.839	2.670
H9	-2.144	0.765
H10	-2.122	-1.701
H11	0.030	-2.933
H12	2.161	-1.665
H13	2.135	0.815

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3932	2.4098	2.7905	2.4054	1.3946	1.3648	1.9240	2.1505	3.3862	3.8714	3.3829	2.1386
C2	1.3932		1.3915	2.4146	2.7769	2.4136	2.4188	2.4651	1.0838	2.1403	3.3949	3.8589	3.3862
C3	2.4098	1.3915		1.3892	2.4005	2.7818	3.6757	3.8454	2.1511	1.0820	2.1488	3.3829	3.8627
C4	2.7905	2.4146	1.3892		1.3933	2.4174	4.1545	4.6027	3.3959	2.1474	1.0808	2.1485	3.4038
C5	2.4054	2.7769	2.4005	1.3933		1.3875	3.6319	4.3260	3.8607	3.3850	2.1521	1.0820	2.1575
C6	1.3946	2.4136	2.7818	2.4174	1.3875		2.3591	3.1724	3.3959	3.8637	3.3961	2.1367	1.0810
O7	1.3648	2.4188	3.6757	4.1545	3.6319	2.3591		0.9611	2.6776	4.5537	5.2352	4.4940	2.5620
H8	1.9240	2.4651	3.8454	4.6027	4.3260	3.1724	0.9611		2.3083	4.5546	5.6696	5.2711	3.5051
H9	2.1505	1.0838	2.1511	3.3959	3.8607	3.3959	2.6776	2.3083		2.4660	4.2896	4.9427	4.2789
H10	3.3862	2.1403	1.0820	2.1474	3.3850	3.8637	4.5537	4.5546	2.4660		2.4797	4.2825	4.9446
H11	3.8714	3.3949	2.1488	1.0808	2.1521	3.3961	5.2352	5.6696	4.2896	2.4797		2.4794	4.2985
H12	3.3829	3.8589	3.3829	2.1485	1.0820	2.1367	4.4940	5.2711	4.9427	4.2825	2.4794		2.4798
H13	2.1386	3.3862	3.8627	3.4038	2.1575	1.0810	2.5620	3.5051	4.2789	4.9446	4.2985	2.4798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.844	C1	C2	H9	119.977
C1	C6	C5	119.673	C1	C6	H13	118.964
C1	O7	H8	110.414	C2	C1	C6	119.942
C2	C1	O7	122.559	C2	C3	C4	120.527
C2	C3	H10	119.306	C3	C2	H9	120.179
C3	C4	C5	119.251	C3	C4	H11	120.392
C4	C3	H10	120.167	C4	C5	C6	120.763
C4	C5	H12	119.931	C5	C4	H11	120.358
C5	C6	H13	121.363	C6	C1	O7	117.499
C6	C5	H12	119.307

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.878
2	C	-0.691
3	C	-0.233
4	C	-0.494
5	C	-0.198
6	C	-0.939
7	O	-0.636
8	H	0.102
9	H	0.534
10	H	0.303
11	H	0.451
12	H	0.334
13	H	0.588

	x	y	z	Total
	-1.268	-0.028	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	12.547	-0.216	0.000
y	-0.216	13.895	0.000
z	0.000	0.000	6.943

<r²>	186.086
(<r²>)^1/2	13.641

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)