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	hartrees
Energy at 0K	-323.262630
Energy at 298.15K	-323.269222
HF Energy	-323.262630
Nuclear repulsion energy	274.816218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3593	57.99
2	A'	3139	3101	3.00
3	A'	3133	3095	12.27
4	A'	3110	3073	6.18
5	A'	3083	3046	16.95
6	A'	1603	1584	74.79
7	A'	1581	1562	80.99
8	A'	1464	1446	114.15
9	A'	1450	1432	36.16
10	A'	1340	1324	47.28
11	A'	1306	1290	5.85
12	A'	1289	1273	58.49
13	A'	1164	1150	142.11
14	A'	1133	1119	21.34
15	A'	1078	1065	22.89
16	A'	1038	1025	3.16
17	A'	977	965	6.63
18	A'	841	830	11.65
19	A'	620	612	2.47
20	A'	549	543	0.49
21	A'	407	402	16.34
22	A"	963	951	0.00
23	A"	939	927	0.57
24	A"	849	839	1.17
25	A"	769	760	49.56
26	A"	732	723	8.05
27	A"	562	555	44.43
28	A"	493	487	59.01
29	A"	407	402	0.40
30	A"	203	201	0.83

Atom	x (Å)	y (Å)
N1	-1.186	0.297
C2	0.000	0.905
C3	1.232	0.230
C4	1.200	-1.158
C5	-0.035	-1.820
C6	-1.192	-1.048
O7	-0.000	2.263
H8	2.164	0.794
H9	2.132	-1.725
H10	-0.096	-2.908
H11	-2.180	-1.516
H12	-0.943	2.521

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3322	2.4184	2.7946	2.4102	1.3452	2.2954	3.3859	3.8854	3.3856	2.0680	2.2372
C2	1.3322		1.4045	2.3865	2.7252	2.2876	1.3584	2.1665	3.3852	3.8139	3.2574	1.8714
C3	2.4184	1.4045		1.3886	2.4100	2.7401	2.3775	1.0891	2.1521	3.4072	3.8322	3.1589
C4	2.7946	2.3865	1.3886		1.4010	2.3945	3.6258	2.1770	1.0908	2.1771	3.3982	4.2579
C5	2.4102	2.7252	2.4100	1.4010		1.3914	4.0836	3.4157	2.1689	1.0894	2.1661	4.4355
C6	1.3452	2.2876	2.7401	2.3945	1.3914		3.5188	3.8278	3.3923	2.1593	1.0928	3.5778
O7	2.2954	1.3584	2.3775	3.6258	4.0836	3.5188		2.6158	4.5223	5.1720	4.3625	0.9769
H8	3.3859	2.1665	1.0891	2.1770	3.4157	3.8278	2.6158		2.5188	4.3367	4.9192	3.5544
H9	3.8854	3.3852	2.1521	1.0908	2.1689	3.3923	4.5223	2.5188		2.5223	4.3165	5.2424
H10	3.3856	3.8139	3.4072	2.1771	1.0894	2.1593	5.1720	4.3367	2.5223		2.5059	5.4950
H11	2.0680	3.2574	3.8322	3.3982	2.1661	1.0928	4.3625	4.9192	4.3165	2.5059		4.2227
H12	2.2372	1.8714	3.1589	4.2579	4.4355	3.5778	0.9769	3.5544	5.2424	5.4950	4.2227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.169	N1	C2	O7	117.099
N1	C6	C5	123.453	N1	C6	H11	115.652
C2	N1	C6	117.393	C2	C3	C4	117.391
C2	C3	H8	120.113	C2	O7	H12	105.347
C3	C2	O7	118.733	C3	C4	C5	119.521
C3	C4	H9	119.973	C4	C3	H8	122.496
C4	C5	C6	118.073	C4	C5	H10	121.401
C5	C4	H9	120.505	C5	C6	H11	120.895
C6	C5	H10	120.526

All results from a given calculation for C₅H₅NO (2-Pyridinol)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.216
2	C	0.205
3	C	-0.135
4	C	-0.089
5	C	-0.106
6	C	-0.047
7	O	-0.245
8	H	0.109
9	H	0.114
10	H	0.108
11	H	0.099
12	H	0.203

	x	y	z	Total
	0.465	-1.029	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	11.302	0.011	0.000
y	0.011	13.228	0.000
z	0.000	0.000	5.727

<r²>	177.518
(<r²>)^1/2	13.324

All results from a given calculation for C5H5NO (2-Pyridinol)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₅NO (2-Pyridinol)