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	hartrees
Energy at 0K	-321.594652
Energy at 298.15K	-321.601482
Nuclear repulsion energy	274.990420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3371	51.42
2	A'	3271	3123	0.43
3	A'	3258	3111	8.16
4	A'	3230	3084	6.91
5	A'	3217	3072	13.07
6	A'	1649	1574	80.74
7	A'	1617	1544	53.66
8	A'	1526	1457	135.97
9	A'	1512	1443	9.33
10	A'	1402	1339	13.30
11	A'	1344	1283	47.00
12	A'	1311	1251	41.01
13	A'	1218	1163	14.04
14	A'	1192	1138	146.11
15	A'	1116	1066	80.45
16	A'	1067	1019	3.39
17	A'	1005	960	7.13
18	A'	865	826	16.58
19	A'	650	621	3.23
20	A'	571	545	0.60
21	A'	398	380	20.73
22	A"	1052	1004	0.04
23	A"	1020	974	1.64
24	A"	924	883	3.80
25	A"	833	795	74.73
26	A"	784	749	16.16
27	A"	592	565	70.48
28	A"	521	498	98.71
29	A"	437	417	0.11
30	A"	224	214	0.69

Atom	x (Å)	y (Å)
N1	-1.177	0.285
C2	0.000	0.905
C3	1.225	0.235
C4	1.199	-1.149
C5	-0.028	-1.822
C6	-1.188	-1.062
O7	-0.010	2.270
H8	2.144	0.802
H9	2.127	-1.706
H10	-0.075	-2.901
H11	-2.162	-1.534
H12	-0.964	2.548

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3309	2.4033	2.7757	2.3998	1.3471	2.3034	3.3610	3.8580	3.3713	2.0683	2.2737
C2	1.3309		1.3969	2.3789	2.7273	2.2982	1.3653	2.1461	3.3681	3.8073	3.2596	1.9049
C3	2.4033	1.3969		1.3842	2.4083	2.7394	2.3815	1.0792	2.1401	3.3949	3.8214	3.1852
C4	2.7757	2.3789	1.3842		1.3993	2.3883	3.6274	2.1676	1.0824	2.1664	3.3830	4.2837
C5	2.3998	2.7273	2.4083	1.3993		1.3863	4.0925	3.4057	2.1583	1.0805	2.1534	4.4693
C6	1.3471	2.2982	2.7394	2.3883	1.3863		3.5347	3.8173	3.3768	2.1492	1.0826	3.6177
O7	2.3034	1.3653	2.3815	3.6274	4.0925	3.5347		2.6070	4.5147	5.1723	4.3710	0.9931
H8	3.3610	2.1461	1.0792	2.1676	3.4057	3.8173	2.6070		2.5078	4.3168	4.8984	3.5646
H9	3.8580	3.3681	2.1401	1.0824	2.1583	3.3768	4.5147	2.5078		2.5059	4.2927	5.2588
H10	3.3713	3.8073	3.3949	2.1664	1.0805	2.1492	5.1723	4.3168	2.5059		2.4947	5.5217
H11	2.0683	3.2596	3.8214	3.3830	2.1534	1.0826	4.3710	4.8984	4.2927	2.4947		4.2548
H12	2.2737	1.9049	3.1852	4.2837	4.4693	3.6177	0.9931	3.5646	5.2588	5.5217	4.2548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.518	N1	C2	O7	117.360
N1	C6	C5	122.790	N1	C6	H11	116.271
C2	N1	C6	118.223	C2	C3	C4	117.604
C2	C3	H8	119.613	C2	O7	H12	106.676
C3	C2	O7	119.122	C3	C4	C5	119.817
C3	C4	H9	119.871	C4	C3	H8	122.783
C4	C5	C6	118.047	C4	C5	H10	121.238
C5	C4	H9	120.312	C5	C6	H11	120.939
C6	C5	H10	120.715

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

using model chemistry: B1B95/3-21G*

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	-0.617
2	C	0.563
3	C	-0.247
4	C	-0.175
5	C	-0.274
6	C	0.053
7	O	-0.590
8	H	0.233
9	H	0.228
10	H	0.216
11	H	0.235
12	H	0.375

	x	y	z	Total
	0.268	-1.189	0.000	1.218
CHELPG
AIM
ESP

	x	y	z
x	9.137	0.029	0.000
y	0.029	10.938	0.000
z	0.000	0.000	2.354

<r²>	177.017
(<r²>)^1/2	13.305

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

using model chemistry: B1B95/3-21G*

States and conformations

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