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	hartrees
Energy at 0K	-323.390485
Energy at 298.15K	-323.397092
HF Energy	-323.390485
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3644	58.46
2	A'	3253	3085	6.11
3	A'	3238	3071	16.26
4	A'	3217	3051	11.39
5	A'	3171	3008	36.67
6	A'	1694	1607	22.14
7	A'	1676	1590	18.05
8	A'	1562	1482	26.93
9	A'	1507	1429	123.26
10	A'	1401	1329	36.80
11	A'	1357	1287	16.81
12	A'	1330	1261	97.51
13	A'	1254	1189	41.69
14	A'	1221	1158	76.94
15	A'	1150	1091	9.02
16	A'	1084	1029	1.57
17	A'	1042	988	6.70
18	A'	858	813	6.24
19	A'	640	607	3.96
20	A'	559	530	5.76
21	A'	406	385	14.22
22	A"	1003	952	0.42
23	A"	951	902	1.99
24	A"	909	862	1.20
25	A"	830	787	36.28
26	A"	727	690	21.00
27	A"	528	501	0.14
28	A"	428	406	3.63
29	A"	370	351	137.38
30	A"	234	222	0.25

Atom	x (Å)	y (Å)
N1	-1.205	-1.159
C2	-1.178	0.173
C3	0.000	0.920
C4	1.217	0.245
C5	1.193	-1.141
C6	-0.034	-1.798
O7	0.014	2.279
H8	-2.146	0.675
H9	2.144	0.808
H10	2.118	-1.709
H11	-0.085	-2.884
H12	-0.896	2.603

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3317	2.4022	2.7991	2.3976	1.3337	3.6471	2.0615	3.8837	3.3675	2.0569	3.7745
C2	1.3317		1.3948	2.3961	2.7107	2.2789	2.4200	1.0906	3.3825	3.7951	3.2463	2.4468
C3	2.4022	1.3948		1.3914	2.3813	2.7183	1.3593	2.1596	2.1472	3.3757	3.8044	1.9070
C4	2.7991	2.3961	1.3914		1.3867	2.3964	2.3629	3.3902	1.0848	2.1519	3.3889	3.1661
C5	2.3976	2.7107	2.3813	1.3867		1.3922	3.6177	3.8010	2.1692	1.0851	2.1606	4.2877
C6	1.3337	2.2789	2.7183	2.3964	1.3922		4.0776	3.2524	3.3972	2.1539	1.0866	4.4852
O7	3.6471	2.4200	1.3593	2.3629	3.6177	4.0776		2.6898	2.5887	4.5089	5.1636	0.9658
H8	2.0615	1.0906	2.1596	3.3902	3.8010	3.2524	2.6898		4.2921	4.8850	4.1131	2.2976
H9	3.8837	3.3825	2.1472	1.0848	2.1692	3.3972	2.5887	4.2921		2.5175	4.3126	3.5304
H10	3.3675	3.7951	3.3757	2.1519	1.0851	2.1539	4.5089	4.8850	2.5175		2.4958	5.2609
H11	2.0569	3.2463	3.8044	3.3889	2.1606	1.0866	5.1636	4.1131	4.3126	2.4958		5.5467
H12	3.7745	2.4468	1.9070	3.1661	4.2877	4.4852	0.9658	2.2976	3.5304	5.2609	5.5467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.522	N1	C2	H8	116.305
N1	C6	C5	123.168	N1	C6	H11	116.025
C2	N1	C6	117.522	C2	C3	C4	118.628
C2	C3	O7	122.964	C3	C2	H8	120.173
C3	C4	C5	118.000	C3	C4	H9	119.741
C3	O7	H12	109.040	C4	C3	O7	118.408
C4	C5	C6	119.159	C4	C5	H10	120.563
C5	C4	H9	122.259	C5	C6	H11	120.807
C6	C5	H10	120.278

All results from a given calculation for C₅H₅NO (3-Pyridinol)

using model chemistry: wB97X-D/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	-0.413
2	C	-0.054
3	C	0.338
4	C	-0.167
5	C	-0.186
6	C	0.004
7	O	-0.657
8	H	0.160
9	H	0.193
10	H	0.179
11	H	0.174
12	H	0.429

	x	y	z	Total
	0.574	1.123	0.000	1.261
CHELPG
AIM
ESP

	x	y	z
x	9.789	-0.691	0.000
y	-0.691	11.164	0.000
z	0.000	0.000	3.367

<r²>	177.575
(<r²>)^1/2	13.326

All results from a given calculation for C5H5NO (3-Pyridinol)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3-Pyridinol)