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	hartrees
Energy at 0K	-305.658767
Energy at 298.15K	-305.665657
Nuclear repulsion energy	270.332335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3428	25.40
2	A'	3242	3111	1.78
3	A'	3229	3098	11.88
4	A'	3212	3081	15.00
5	A'	3205	3075	0.15
6	A'	3186	3057	9.87
7	A'	1660	1592	39.20
8	A'	1632	1566	27.28
9	A'	1558	1495	29.11
10	A'	1520	1459	31.62
11	A'	1411	1354	24.72
12	A'	1363	1307	7.37
13	A'	1315	1262	30.60
14	A'	1234	1184	3.64
15	A'	1226	1176	0.84
16	A'	1189	1141	199.64
17	A'	1109	1064	28.98
18	A'	1058	1015	2.84
19	A'	1036	994	5.31
20	A'	835	801	22.49
21	A'	654	628	0.29
22	A'	548	526	1.39
23	A'	396	380	12.25
24	A"	1032	990	1.99
25	A"	1006	965	0.03
26	A"	939	901	18.62
27	A"	856	822	0.17
28	A"	799	766	59.07
29	A"	730	701	54.20
30	A"	533	512	11.05
31	A"	437	419	0.06
32	A"	378	363	158.49
33	A"	240	230	0.95

Atom	x (Å)	y (Å)
C1	0.000	0.942
C2	-1.203	0.231
C3	-1.193	-1.164
C4	0.014	-1.861
C5	1.215	-1.147
C6	1.212	0.243
O7	0.068	2.323
H8	-0.844	2.707
H9	-2.150	0.764
H10	-2.135	-1.703
H11	0.020	-2.946
H12	2.162	-1.677
H13	2.132	0.813

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3973	2.4201	2.8031	2.4165	1.3985	1.3831	1.9564	2.1574	3.3990	3.8872	3.3960	2.1361
C2	1.3973		1.3944	2.4201	2.7831	2.4144	2.4483	2.5021	1.0868	2.1468	3.4035	3.8681	3.3856
C3	2.4201	1.3944		1.3941	2.4086	2.7861	3.7081	3.8863	2.1517	1.0851	2.1558	3.3943	3.8688
C4	2.8031	2.4201	1.3941		1.3979	2.4216	4.1848	4.6480	3.4018	2.1542	1.0841	2.1562	3.4121
C5	2.4165	2.7831	2.4086	1.3979		1.3902	3.6548	4.3694	3.8698	3.3958	2.1592	1.0850	2.1643
C6	1.3985	2.4144	2.7861	2.4216	1.3902		2.3734	3.2083	3.4016	3.8711	3.4039	2.1427	1.0830
O7	1.3831	2.4483	3.7081	4.1848	3.6548	2.3734		0.9894	2.7117	4.5897	5.2688	4.5150	2.5571
H8	1.9564	2.5021	3.8863	4.6480	4.3694	3.2083	0.9894		2.3415	4.5952	5.7179	5.3154	3.5272
H9	2.1574	1.0868	2.1517	3.4018	3.8698	3.4016	2.7117	2.3415		2.4670	4.2974	4.9549	4.2825
H10	3.3990	2.1468	1.0851	2.1542	3.3958	3.8711	4.5897	4.5952	2.4670		2.4873	4.2967	4.9538
H11	3.8872	3.4035	2.1558	1.0841	2.1592	3.4039	5.2688	5.7179	4.2974	2.4873		2.4890	4.3115
H12	3.3960	3.8681	3.3943	2.1562	1.0850	2.1427	4.5150	5.3154	4.9549	4.2967	2.4890		2.4908
H13	2.1361	3.3856	3.8688	3.4121	2.1643	1.0830	2.5571	3.5272	4.2825	4.9538	4.3115	2.4908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.194	C1	C2	H9	120.047
C1	C6	C5	120.122	C1	C6	H13	118.261
C1	O7	H8	109.986	C2	C1	C6	119.445
C2	C1	O7	123.422	C2	C3	C4	120.424
C2	C3	H10	119.426	C3	C2	H9	119.759
C3	C4	C5	119.238	C3	C4	H11	120.378
C4	C3	H10	120.150	C4	C5	C6	120.578
C4	C5	H12	120.019	C5	C4	H11	120.384
C5	C6	H13	121.617	C6	C1	O7	117.134
C6	C5	H12	119.404

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3PW91/3-21G*

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	0.283
2	C	-0.249
3	C	-0.216
4	C	-0.225
5	C	-0.217
6	C	-0.215
7	O	-0.613
8	H	0.367
9	H	0.204
10	H	0.218
11	H	0.213
12	H	0.218
13	H	0.232

	x	y	z	Total
	-1.514	0.099	0.000	1.517
CHELPG
AIM
ESP

	x	y	z
x	10.257	-0.328	0.000
y	-0.328	11.560	-0.000
z	0.000	-0.000	2.373

<r²>	187.055
(<r²>)^1/2	13.677

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)