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	hartrees
Energy at 0K	-323.169009
Energy at 298.15K	-323.175588
HF Energy	-322.847358
Nuclear repulsion energy	273.715069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3565	52.59
2	A'	3253	3087	3.87
3	A'	3217	3053	14.24
4	A'	3209	3046	30.95
5	A'	3200	3037	14.41
6	A'	1670	1585	95.72
7	A'	1653	1569	117.89
8	A'	1556	1477	34.60
9	A'	1481	1406	25.02
10	A'	1407	1335	30.19
11	A'	1353	1284	20.47
12	A'	1337	1269	54.39
13	A'	1258	1194	13.71
14	A'	1219	1157	131.38
15	A'	1119	1062	4.45
16	A'	1089	1033	0.23
17	A'	1012	961	13.59
18	A'	854	810	42.63
19	A'	683	649	0.24
20	A'	528	501	0.42
21	A'	408	387	10.89
22	A"	983	933	0.03
23	A"	950	902	0.04
24	A"	849	806	5.46
25	A"	808	767	39.92
26	A"	728	691	4.70
27	A"	540	513	12.18
28	A"	411	390	108.07
29	A"	393	373	23.00
30	A"	228	217	0.83

Atom	x (Å)	y (Å)
N1	0.019	-1.877
C2	-1.125	-1.184
C3	-1.197	0.211
C4	0.000	0.936
C5	1.208	0.229
C6	1.156	-1.162
O7	0.054	2.291
H8	-2.044	-1.767
H9	-2.160	0.714
H10	2.151	0.765
H11	2.082	-1.734
H12	-0.845	2.652

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3374	2.4156	2.8125	2.4185	1.3425	4.1680	2.0663	3.3852	3.3942	2.0674	4.6105
C2	1.3374		1.3967	2.4000	2.7281	2.2809	3.6699	1.0885	2.1620	3.8117	3.2534	3.8467
C3	2.4156	1.3967		1.3993	2.4051	2.7238	2.4274	2.1517	1.0868	3.3931	3.8116	2.4668
C4	2.8125	2.4000	1.3993		1.3997	2.3953	1.3565	3.3889	2.1714	2.1577	3.3852	1.9130
C5	2.4185	2.7281	2.4051	1.3997		1.3925	2.3632	3.8164	3.4030	1.0839	2.1486	3.1757
C6	1.3425	2.2809	2.7238	2.3953	1.3925		3.6250	3.2567	3.8098	2.1686	1.0881	4.3072
O7	4.1680	3.6699	2.4274	1.3565	2.3632	3.6250		4.5685	2.7182	2.5940	4.5070	0.9681
H8	2.0663	1.0885	2.1517	3.3889	3.8164	3.2567	4.5685		2.4837	4.8998	4.1260	4.5792
H9	3.3852	2.1620	1.0868	2.1714	3.4030	3.8098	2.7182	2.4837		4.3112	4.8972	2.3425
H10	3.3942	3.8117	3.3931	2.1577	1.0839	2.1686	2.5940	4.8998	4.3112		2.4993	3.5407
H11	2.0674	3.2534	3.8116	3.3852	2.1486	1.0881	4.5070	4.1260	4.8972	2.4993		5.2726
H12	4.6105	3.8467	2.4668	1.9130	3.1757	4.3072	0.9681	4.5792	2.3425	3.5407	5.2726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.126	N1	C2	H8	116.438
N1	C6	C5	124.315	N1	C6	H11	116.159
C2	N1	C6	116.665	C2	C3	C4	118.270
C2	C3	H9	120.528	C3	C2	H8	119.436
C3	C4	C5	118.475	C3	C4	O7	123.481
C4	C3	H9	121.202	C4	C5	C6	118.150
C4	C5	H10	120.097	C4	O7	H12	109.625
C5	C4	O7	118.044	C5	C6	H11	119.526
C6	C5	H10	121.753

All results from a given calculation for C₅H₅NO (4-Pyridinol)

using model chemistry: B2PLYP/6-31G*

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	N	-0.471
2	C	0.055
3	C	-0.258
4	C	0.411
5	C	-0.221
6	C	0.050
7	O	-0.683
8	H	0.170
9	H	0.160
10	H	0.182
11	H	0.171
12	H	0.433

	x	y	z
x	10.285	-0.256	0.000
y	-0.256	10.683	0.000
z	0.000	0.000	3.314

<r²>	179.339
(<r²>)^1/2	13.392

All results from a given calculation for C5H5NO (4-Pyridinol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (4-Pyridinol)