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	hartrees
Energy at 0K	-307.399392
Energy at 298.15K	-307.406129
Nuclear repulsion energy	272.273342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3676	38.73
2	A'	3218	3085	7.74
3	A'	3211	3078	26.13
4	A'	3196	3064	23.79
5	A'	3187	3055	0.07
6	A'	3164	3033	19.32
7	A'	1680	1610	39.72
8	A'	1667	1598	47.20
9	A'	1545	1481	57.37
10	A'	1515	1453	37.06
11	A'	1387	1330	36.13
12	A'	1366	1310	14.21
13	A'	1308	1254	79.73
14	A'	1212	1162	144.89
15	A'	1193	1144	9.27
16	A'	1178	1130	7.49
17	A'	1101	1055	13.20
18	A'	1052	1009	4.95
19	A'	1011	969	0.74
20	A'	835	800	19.05
21	A'	623	597	0.41
22	A'	530	508	1.09
23	A'	399	383	11.44
24	A"	974	933	0.10
25	A"	949	910	0.08
26	A"	882	846	8.34
27	A"	817	783	0.02
28	A"	761	730	67.53
29	A"	696	667	26.81
30	A"	514	493	15.29
31	A"	418	400	0.34
32	A"	372	357	129.26
33	A"	231	221	0.95

Atom	x (Å)	y (Å)
C1	0.000	0.938
C2	-1.198	0.231
C3	-1.181	-1.158
C4	0.021	-1.848
C5	1.214	-1.133
C6	1.210	0.252
O7	0.049	2.295
H8	-0.845	2.647
H9	-2.144	0.765
H10	-2.121	-1.699
H11	0.031	-2.931
H12	2.161	-1.660
H13	2.131	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3910	2.4054	2.7855	2.4001	1.3911	1.3583	1.9068	2.1508	3.3837	3.8688	3.3793	2.1344
C2	1.3910		1.3883	2.4095	2.7703	2.4081	2.4119	2.4422	1.0867	2.1389	3.3920	3.8545	3.3812
C3	2.4054	1.3883		1.3865	2.3951	2.7759	3.6655	3.8196	2.1503	1.0841	2.1481	3.3798	3.8588
C4	2.7855	2.4095	1.3865		1.3902	2.4127	4.1430	4.5775	3.3935	2.1471	1.0832	2.1478	3.4025
C5	2.4001	2.7703	2.3951	1.3902		1.3847	3.6206	4.3042	3.8570	3.3820	2.1520	1.0842	2.1592
C6	1.3911	2.4081	2.7759	2.4127	1.3847		2.3503	3.1561	3.3931	3.8600	3.3940	2.1355	1.0831
O7	1.3583	2.4119	3.6655	4.1430	3.6206	2.3503		0.9607	2.6739	4.5454	5.2261	4.4841	2.5510
H8	1.9068	2.4422	3.8196	4.5775	4.3042	3.1561	0.9607		2.2867	4.5295	5.6464	5.2526	3.4915
H9	2.1508	1.0867	2.1503	3.3935	3.8570	3.3931	2.6739	2.2867		2.4644	4.2886	4.9411	4.2755
H10	3.3837	2.1389	1.0841	2.1471	3.3820	3.8600	4.5454	4.5295	2.4644		2.4794	4.2817	4.9428
H11	3.8688	3.3920	2.1481	1.0832	2.1520	3.3940	5.2261	5.6464	4.2886	2.4794		2.4799	4.3001
H12	3.3793	3.8545	3.3798	2.1478	1.0842	2.1355	4.4841	5.2526	4.9411	4.2817	2.4799		2.4821
H13	2.1344	3.3812	3.8588	3.4025	2.1592	1.0831	2.5510	3.4915	4.2755	4.9428	4.3001	2.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.871	C1	C2	H9	119.971
C1	C6	C5	119.691	C1	C6	H13	118.713
C1	O7	H8	109.420	C2	C1	C6	119.898
C2	C1	O7	122.623	C2	C3	C4	120.532
C2	C3	H10	119.274	C3	C2	H9	120.157
C3	C4	C5	119.211	C3	C4	H11	120.368
C4	C3	H10	120.194	C4	C5	C6	120.797
C4	C5	H12	119.947	C5	C4	H11	120.421
C5	C6	H13	121.596	C6	C1	O7	117.479
C6	C5	H12	119.256

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B1B95/6-311G*

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	0.265
2	C	-0.272
3	C	-0.205
4	C	-0.210
5	C	-0.203
6	C	-0.227
7	O	-0.566
8	H	0.398
9	H	0.200
10	H	0.202
11	H	0.199
12	H	0.202
13	H	0.217

	x	y	z	Total
	-1.424	0.065	0.000	1.426
CHELPG
AIM
ESP

	x	y	z
x	11.219	-0.247	0.000
y	-0.247	12.340	0.000
z	0.000	0.000	4.306

<r²>	184.678
(<r²>)^1/2	13.590

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)