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	hartrees
Energy at 0K	-321.714220
Energy at 298.15K	-321.720963
Nuclear repulsion energy	272.493840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3391	21.51
2	A'	3244	3130	2.16
3	A'	3203	3091	9.73
4	A'	3192	3080	27.36
5	A'	3182	3070	15.19
6	A'	1631	1573	88.73
7	A'	1592	1536	80.95
8	A'	1527	1474	11.99
9	A'	1461	1410	30.03
10	A'	1416	1366	17.15
11	A'	1333	1286	4.80
12	A'	1274	1229	68.95
13	A'	1261	1217	7.60
14	A'	1186	1145	132.38
15	A'	1104	1066	30.57
16	A'	1094	1056	1.18
17	A'	993	958	11.65
18	A'	845	815	48.87
19	A'	701	677	0.29
20	A'	542	523	0.19
21	A'	397	383	11.72
22	A"	1040	1004	0.27
23	A"	1024	989	2.81
24	A"	895	864	8.73
25	A"	870	839	65.50
26	A"	780	753	0.22
27	A"	559	540	13.32
28	A"	428	413	93.42
29	A"	408	393	63.88
30	A"	240	231	0.85

Atom	x (Å)	y (Å)
N1	0.012	-1.886
C2	-1.139	-1.184
C3	-1.197	0.209
C4	0.000	0.932
C5	1.205	0.220
C6	1.161	-1.168
O7	0.071	2.309
H8	-2.059	-1.759
H9	-2.157	0.713
H10	2.142	0.760
H11	2.084	-1.736
H12	-0.841	2.701

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3488	2.4185	2.8182	2.4203	1.3543	4.1952	2.0753	3.3853	3.3963	2.0775	4.6662
C2	1.3488		1.3934	2.4030	2.7325	2.3000	3.6961	1.0847	2.1524	3.8134	3.2706	3.8965
C3	2.4185	1.3934		1.3986	2.4022	2.7300	2.4531	2.1477	1.0844	3.3837	3.8141	2.5181
C4	2.8182	2.4030	1.3986		1.4000	2.3997	1.3784	3.3881	2.1678	2.1485	3.3858	1.9591
C5	2.4203	2.7325	2.4022	1.4000		1.3887	2.3771	3.8171	3.3980	1.0809	2.1443	3.2166
C6	1.3543	2.3000	2.7300	2.3997	1.3887		3.6437	3.2734	3.8137	2.1633	1.0843	4.3568
O7	4.1952	3.6961	2.4531	1.3784	2.3771	3.6437		4.5912	2.7401	2.5859	4.5182	0.9930
H8	2.0753	1.0847	2.1477	3.3881	3.8171	3.2734	4.5912		2.4735	4.8978	4.1435	4.6232
H9	3.3853	2.1524	1.0844	2.1678	3.3980	3.8137	2.7401	2.4735		4.2986	4.8974	2.3841
H10	3.3963	3.8134	3.3837	2.1485	1.0809	2.1633	2.5859	4.8978	4.2986		2.4966	3.5591
H11	2.0775	3.2706	3.8141	3.3858	2.1443	1.0843	4.5182	4.1435	4.8974	2.4966		5.3151
H12	4.6662	3.8965	2.5181	1.9591	3.2166	4.3568	0.9930	4.6232	2.3841	3.5591	5.3151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.748	N1	C2	H8	116.617
N1	C6	C5	123.853	N1	C6	H11	116.408
C2	N1	C6	116.610	C2	C3	C4	118.789
C2	C3	H9	120.098	C3	C2	H8	119.635
C3	C4	C5	118.260	C3	C4	O7	124.102
C4	C3	H9	121.113	C4	C5	C6	118.740
C4	C5	H10	119.441	C4	O7	H12	110.351
C5	C4	O7	117.639	C5	C6	H11	119.739
C6	C5	H10	121.819

All results from a given calculation for C₅H₅NO (4-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	-0.535
2	C	0.068
3	C	-0.271
4	C	0.332
5	C	-0.239
6	C	0.061
7	O	-0.590
8	H	0.211
9	H	0.182
10	H	0.208
11	H	0.212
12	H	0.360

	x	y	z	Total
	-1.518	2.461	0.000	2.891
CHELPG
AIM
ESP

	x	y	z
x	9.867	-0.349	0.000
y	-0.349	10.197	0.000
z	0.000	0.000	2.378

<r²>	180.848
(<r²>)^1/2	13.448

All results from a given calculation for C5H5NO (4-Pyridinol)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (4-Pyridinol)