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	hartrees
Energy at 0K	-321.726493
Energy at 298.15K	-321.733341
Nuclear repulsion energy	274.050701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3360	39.62
2	A'	3250	3136	1.19
3	A'	3235	3122	10.91
4	A'	3209	3096	7.92
5	A'	3195	3083	15.06
6	A'	1633	1576	72.96
7	A'	1601	1545	45.47
8	A'	1515	1462	130.71
9	A'	1510	1457	10.27
10	A'	1407	1358	13.67
11	A'	1332	1285	44.02
12	A'	1289	1244	61.43
13	A'	1220	1177	12.69
14	A'	1193	1151	135.43
15	A'	1114	1075	70.59
16	A'	1061	1024	3.79
17	A'	1003	968	6.77
18	A'	859	829	16.86
19	A'	659	635	3.09
20	A'	574	554	0.58
21	A'	403	389	18.91
22	A"	1045	1009	0.11
23	A"	1013	977	1.37
24	A"	920	888	3.62
25	A"	828	799	67.56
26	A"	782	755	13.32
27	A"	588	568	62.55
28	A"	519	501	97.70
29	A"	440	425	0.07
30	A"	225	217	0.67

Atom	x (Å)	y (Å)
N1	-1.183	0.287
C2	0.000	0.908
C3	1.228	0.232
C4	1.201	-1.155
C5	-0.031	-1.828
C6	-1.193	-1.065
O7	-0.002	2.280
H8	2.148	0.799
H9	2.129	-1.715
H10	-0.081	-2.908
H11	-2.169	-1.538
H12	-0.958	2.564

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3360	2.4120	2.7867	2.4085	1.3523	2.3164	3.3703	3.8702	3.3804	2.0740	2.2880
C2	1.3360		1.4016	2.3872	2.7356	2.3055	1.3723	2.1508	3.3777	3.8168	3.2684	1.9134
C3	2.4120	1.4016		1.3880	2.4144	2.7471	2.3889	1.0803	2.1452	3.4024	3.8303	3.1961
C4	2.7867	2.3872	1.3880		1.4036	2.3960	3.6400	2.1715	1.0834	2.1716	3.3914	4.3006
C5	2.4085	2.7356	2.4144	1.4036		1.3902	4.1079	3.4128	2.1630	1.0816	2.1573	4.4886
C6	1.3523	2.3055	2.7471	2.3960	1.3902		3.5507	3.8259	3.3852	2.1530	1.0839	3.6368
O7	2.3164	1.3723	2.3889	3.6400	4.1079	3.5507		2.6110	4.5275	5.1889	4.3895	0.9968
H8	3.3703	2.1508	1.0803	2.1715	3.4128	3.8259	2.6110		2.5133	4.3254	4.9084	3.5724
H9	3.8702	3.3777	2.1452	1.0834	2.1630	3.3852	4.5275	2.5133		2.5116	4.3014	5.2759
H10	3.3804	3.8168	3.4024	2.1716	1.0816	2.1530	5.1889	4.3254	2.5116		2.4977	5.5422
H11	2.0740	3.2684	3.8303	3.3914	2.1573	1.0839	4.3895	4.9084	4.3014	2.4977		4.2768
H12	2.2880	1.9134	3.1961	4.3006	4.4886	3.6368	0.9968	3.5724	5.2759	5.5422	4.2768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.524	N1	C2	O7	117.581
N1	C6	C5	122.851	N1	C6	H11	116.279
C2	N1	C6	118.098	C2	C3	C4	117.687
C2	C3	H8	119.572	C2	O7	H12	106.651
C3	C2	O7	118.895	C3	C4	C5	119.742
C3	C4	H9	119.951	C4	C3	H8	122.741
C4	C5	C6	118.099	C4	C5	H10	121.259
C5	C4	H9	120.307	C5	C6	H11	120.871
C6	C5	H10	120.642

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

using model chemistry: B3LYP/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	N	-0.611
2	C	0.567
3	C	-0.228
4	C	-0.146
5	C	-0.249
6	C	0.071
7	O	-0.578
8	H	0.206
9	H	0.203
10	H	0.190
11	H	0.211
12	H	0.362

	x	y	z	Total
	0.271	-1.156	0.000	1.188
CHELPG
AIM
ESP

	x	y	z
x	9.200	0.023	0.000
y	0.023	11.054	0.000
z	0.000	0.000	2.342

<r²>	178.214
(<r²>)^1/2	13.350

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

using model chemistry: B3LYP/3-21G

States and conformations

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