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	hartrees
Energy at 0K	-323.543512
Energy at 298.15K	-323.550074
HF Energy	-323.543512
Nuclear repulsion energy	273.276048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3640	51.15
2	A'	3221	3101	5.81
3	A'	3187	3068	17.80
4	A'	3179	3060	29.17
5	A'	3170	3051	12.27
6	A'	1642	1581	97.27
7	A'	1628	1567	137.92
8	A'	1532	1474	38.81
9	A'	1457	1403	19.17
10	A'	1381	1329	19.14
11	A'	1337	1286	16.92
12	A'	1307	1258	67.90
13	A'	1241	1195	25.74
14	A'	1185	1140	129.90
15	A'	1100	1059	5.89
16	A'	1074	1034	0.78
17	A'	1002	964	12.23
18	A'	841	809	42.77
19	A'	670	645	0.15
20	A'	517	498	0.24
21	A'	398	383	11.43
22	A"	992	955	0.03
23	A"	960	924	0.00
24	A"	850	819	7.86
25	A"	818	787	48.42
26	A"	734	706	0.03
27	A"	534	514	21.23
28	A"	413	397	109.62
29	A"	388	373	7.71
30	A"	223	215	0.80

Atom	x (Å)	y (Å)
N1	0.020	-1.879
C2	-1.127	-1.187
C3	-1.199	0.210
C4	0.000	0.937
C5	1.211	0.230
C6	1.158	-1.164
O7	0.052	2.295
H8	-2.045	-1.771
H9	-2.164	0.712
H10	2.155	0.763
H11	2.083	-1.737
H12	-0.839	2.671

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3387	2.4187	2.8158	2.4218	1.3437	4.1741	2.0677	3.3886	3.3974	2.0685	4.6303
C2	1.3387		1.3992	2.4041	2.7332	2.2842	3.6762	1.0888	2.1643	3.8176	3.2566	3.8688
C3	2.4187	1.3992		1.4022	2.4102	2.7285	2.4316	2.1546	1.0876	3.3999	3.8167	2.4870
C4	2.8158	2.4041	1.4022		1.4022	2.3991	1.3593	3.3937	2.1757	2.1624	3.3896	1.9267
C5	2.4218	2.7332	2.4102	1.4022		1.3952	2.3682	3.8218	3.4093	1.0848	2.1516	3.1880
C6	1.3437	2.2842	2.7285	2.3991	1.3952		3.6319	3.2599	3.8152	2.1706	1.0884	4.3243
O7	4.1741	3.6762	2.4316	1.3593	2.3682	3.6319		4.5755	2.7235	2.6019	4.5148	0.9677
H8	2.0677	1.0888	2.1546	3.3937	3.8218	3.2599	4.5755		2.4865	4.9060	4.1287	4.6031
H9	3.3886	2.1643	1.0876	2.1757	3.4093	3.8152	2.7235	2.4865		4.3198	4.9030	2.3646
H10	3.3974	3.8176	3.3999	2.1624	1.0848	2.1706	2.6019	4.9060	4.3198		2.5012	3.5509
H11	2.0685	3.2566	3.8167	3.3896	2.1516	1.0884	4.5148	4.1287	4.9030	2.5012		5.2890
H12	4.6303	3.8688	2.4870	1.9267	3.1880	4.3243	0.9677	4.6031	2.3646	3.5509	5.2890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.099	N1	C2	H8	116.427
N1	C6	C5	124.305	N1	C6	H11	116.141
C2	N1	C6	116.762	C2	C3	C4	118.228
C2	C3	H9	120.472	C3	C2	H8	119.474
C3	C4	C5	118.505	C3	C4	O7	123.412
C4	C3	H9	121.300	C4	C5	C6	118.100
C4	C5	H10	120.257	C4	O7	H12	110.660
C5	C4	O7	118.083	C5	C6	H11	119.554
C6	C5	H10	121.643

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

using model chemistry: TPSSh/6-31+G**

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	-0.122
2	C	-0.431
3	C	0.512
4	C	-0.628
5	C	0.607
6	C	-0.410
7	O	-0.489
8	H	0.148
9	H	0.141
10	H	0.166
11	H	0.149
12	H	0.356

	x	y	z	Total
	-1.417	2.391	0.000	2.779
CHELPG
AIM
ESP

	x	y	z
x	11.459	-0.226	0.000
y	-0.226	12.425	0.000
z	0.000	0.000	5.708

<r²>	180.363
(<r²>)^1/2	13.430

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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