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	hartrees
Energy at 0K	-323.165403
Energy at 298.15K	-323.171938
HF Energy	-322.842888
Nuclear repulsion energy	273.797601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3563	52.31
2	A'	3248	3083	6.08
3	A'	3234	3069	16.72
4	A'	3214	3051	10.11
5	A'	3166	3005	34.45
6	A'	1665	1580	16.35
7	A'	1650	1566	23.68
8	A'	1546	1467	18.62
9	A'	1494	1418	111.10
10	A'	1397	1326	26.94
11	A'	1356	1287	2.09
12	A'	1323	1256	90.48
13	A'	1245	1182	51.91
14	A'	1222	1160	94.56
15	A'	1143	1085	6.98
16	A'	1074	1019	1.68
17	A'	1040	987	7.07
18	A'	846	803	6.91
19	A'	636	604	3.96
20	A'	553	525	5.53
21	A'	397	377	14.07
22	A"	964	915	0.24
23	A"	931	883	0.74
24	A"	891	846	0.78
25	A"	808	767	40.43
26	A"	708	672	11.91
27	A"	517	491	0.15
28	A"	421	400	3.51
29	A"	370	352	134.80
30	A"	232	220	0.10

Atom	x (Å)	y (Å)
N1	-1.208	-1.159
C2	-1.185	0.177
C3	0.000	0.925
C4	1.220	0.242
C5	1.195	-1.149
C6	-0.039	-1.809
O7	0.021	2.287
H8	-2.151	0.685
H9	2.148	0.804
H10	2.120	-1.718
H11	-0.087	-2.895
H12	-0.888	2.621

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3365	2.4089	2.8031	2.4031	1.3368	3.6587	2.0715	3.8879	3.3742	2.0666	3.7932
C2	1.3365		1.4012	2.4057	2.7250	2.2927	2.4302	1.0913	3.3916	3.8095	3.2628	2.4614
C3	2.4089	1.4012		1.3981	2.3944	2.7345	1.3622	2.1640	2.1517	3.3880	3.8214	1.9140
C4	2.8031	2.4057	1.3981		1.3920	2.4070	2.3706	3.3996	1.0850	2.1567	3.3987	3.1782
C5	2.4031	2.7250	2.3944	1.3920		1.3999	3.6319	3.8160	2.1733	1.0852	2.1660	4.3076
C6	1.3368	2.2927	2.7345	2.4070	1.3999		4.0966	3.2678	3.4078	2.1614	1.0873	4.5102
O7	3.6587	2.4302	1.3622	2.3706	3.6319	4.0966		2.6983	2.5937	4.5217	5.1836	0.9681
H8	2.0715	1.0913	2.1640	3.3996	3.8160	3.2678	2.6983		4.3006	4.9002	4.1328	2.3107
H9	3.8879	3.3916	2.1517	1.0850	2.1733	3.4078	2.5937	4.3006		2.5215	4.3218	3.5386
H10	3.3742	3.8095	3.3880	2.1567	1.0852	2.1614	4.5217	4.9002	2.5215		2.5013	5.2792
H11	2.0666	3.2628	3.8214	3.3987	2.1660	1.0873	5.1836	4.1328	4.3218	2.5013		5.5738
H12	3.7932	2.4614	1.9140	3.1782	4.3076	4.5102	0.9681	2.3107	3.5386	5.2792	5.5738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.244	N1	C2	H8	116.772
N1	C6	C5	122.808	N1	C6	H11	116.597
C2	N1	C6	118.108	C2	C3	C4	118.494
C2	C3	O7	123.136	C3	C2	H8	119.984
C3	C4	C5	118.228	C3	C4	H9	119.593
C3	O7	H12	109.273	C4	C3	O7	118.370
C4	C5	C6	119.117	C4	C5	H10	120.555
C5	C4	H9	122.179	C5	C6	H11	120.595
C6	C5	H10	120.328

All results from a given calculation for C₅H₅NO (3-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	-0.451
2	C	-0.021
3	C	0.351
4	C	-0.153
5	C	-0.183
6	C	0.034
7	O	-0.695
8	H	0.156
9	H	0.187
10	H	0.173
11	H	0.168
12	H	0.432

	x	y	z
x	9.817	-0.705	0.000
y	-0.705	11.263	0.000
z	0.000	0.000	3.331

<r²>	178.860
(<r²>)^1/2	13.374

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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