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	hartrees
Energy at 0K	-321.711799
Energy at 298.15K	-321.718522
Nuclear repulsion energy	272.646583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3387	23.15
2	A'	3238	3124	2.48
3	A'	3219	3106	13.93
4	A'	3197	3085	9.31
5	A'	3147	3037	31.70
6	A'	1626	1569	17.88
7	A'	1592	1537	12.74
8	A'	1526	1472	21.56
9	A'	1468	1417	76.15
10	A'	1410	1361	12.56
11	A'	1327	1280	20.74
12	A'	1270	1226	42.32
13	A'	1240	1197	14.68
14	A'	1183	1142	179.46
15	A'	1140	1100	7.62
16	A'	1075	1037	6.08
17	A'	1042	1005	6.49
18	A'	838	808	8.29
19	A'	655	632	4.09
20	A'	566	547	5.87
21	A'	387	373	16.15
22	A"	1046	1010	1.94
23	A"	984	949	8.02
24	A"	955	921	3.58
25	A"	862	832	36.27
26	A"	754	728	33.79
27	A"	548	529	0.24
28	A"	446	430	0.16
29	A"	391	377	163.06
30	A"	242	233	0.05

Atom	x (Å)	y (Å)
N1	-1.218	-1.158
C2	-1.188	0.186
C3	0.000	0.925
C4	1.213	0.228
C5	1.188	-1.163
C6	-0.043	-1.822
O7	0.046	2.306
H8	-2.146	0.701
H9	2.139	0.787
H10	2.111	-1.729
H11	-0.094	-2.904
H12	-0.875	2.679

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3448	2.4131	2.7979	2.4059	1.3488	3.6874	2.0781	3.8795	3.3775	2.0765	3.8525
C2	1.3448		1.3987	2.4006	2.7322	2.3114	2.4525	1.0878	3.3801	3.8146	3.2784	2.5123
C3	2.4131	1.3987		1.3988	2.4025	2.7478	1.3815	2.1575	2.1432	3.3916	3.8309	1.9597
C4	2.7979	2.4006	1.3988		1.3911	2.4046	2.3830	3.3916	1.0818	2.1537	3.3942	3.2192
C5	2.4059	2.7322	2.4025	1.3911		1.3972	3.6521	3.8198	2.1695	1.0829	2.1629	4.3606
C6	1.3488	2.3114	2.7478	2.4046	1.3972		4.1292	3.2843	3.4018	2.1568	1.0834	4.5773
O7	3.6874	2.4525	1.3815	2.3830	3.6521	4.1292		2.7164	2.5857	4.5330	5.2123	0.9932
H8	2.0781	1.0878	2.1575	3.3916	3.8198	3.2843	2.7164		4.2854	4.9019	4.1485	2.3511
H9	3.8795	3.3801	2.1432	1.0818	2.1695	3.4018	2.5857	4.2854		2.5167	4.3146	3.5579
H10	3.3775	3.8146	3.3916	2.1537	1.0829	2.1568	4.5330	4.9019	2.5167		2.4991	5.3242
H11	2.0765	3.2784	3.8309	3.3942	2.1629	1.0834	5.2123	4.1485	4.3146	2.4991		5.6377
H12	3.8525	2.5123	1.9597	3.2192	4.3606	4.5773	0.9932	2.3511	3.5579	5.3242	5.6377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.175	N1	C2	H8	116.967
N1	C6	C5	122.349	N1	C6	H11	116.815
C2	N1	C6	118.210	C2	C3	C4	118.213
C2	C3	O7	123.798	C3	C2	H8	119.857
C3	C4	C5	118.891	C3	C4	H9	118.977
C3	O7	H12	110.154	C4	C3	O7	117.989
C4	C5	C6	119.162	C4	C5	H10	120.529
C5	C4	H9	122.132	C5	C6	H11	120.836
C6	C5	H10	120.309

All results from a given calculation for C₅H₅NO (3-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	-0.529
2	C	0.038
3	C	0.244
4	C	-0.149
5	C	-0.237
6	C	0.058
7	O	-0.597
8	H	0.195
9	H	0.216
10	H	0.196
11	H	0.208
12	H	0.359

	x	y	z	Total
	0.477	1.230	0.000	1.319
CHELPG
AIM
ESP

	x	y	z
x	9.213	-0.890	0.000
y	-0.890	10.972	0.000
z	0.000	0.000	2.388

<r²>	180.418
(<r²>)^1/2	13.432

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

using model chemistry: B3LYP/3-21G

States and conformations

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