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	hartrees
Energy at 0K	-321.684711
Energy at 298.15K	-321.691713
HF Energy	-321.684711
Nuclear repulsion energy	277.383234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4171	3781	107.93
2	A'	3364	3049	4.42
3	A'	3333	3021	15.31
4	A'	3319	3009	24.88
5	A'	3311	3001	15.85
6	A'	1788	1621	145.59
7	A'	1775	1609	178.71
8	A'	1668	1512	75.98
9	A'	1577	1430	36.09
10	A'	1498	1357	29.03
11	A'	1415	1282	78.61
12	A'	1341	1215	121.78
13	A'	1335	1210	12.86
14	A'	1206	1093	37.88
15	A'	1170	1060	1.51
16	A'	1159	1050	0.15
17	A'	1085	983	21.27
18	A'	909	824	46.02
19	A'	730	662	0.02
20	A'	568	514	0.21
21	A'	445	403	10.97
22	A"	1136	1030	0.05
23	A"	1092	990	0.81
24	A"	941	853	29.15
25	A"	917	831	43.06
26	A"	820	744	0.00
27	A"	598	542	24.37
28	A"	446	404	0.64
29	A"	393	357	120.50
30	A"	252	229	0.12

Atom	x (Å)	y (Å)
N1	0.021	-1.850
C2	-1.102	-1.166
C3	-1.180	0.208
C4	0.000	0.919
C5	1.193	0.226
C6	1.136	-1.145
O7	0.044	2.260
H8	-2.004	-1.747
H9	-2.134	0.700
H10	2.126	0.751
H11	2.046	-1.713
H12	-0.823	2.622

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3142	2.3825	2.7689	2.3840	1.3194	4.1094	2.0272	3.3382	3.3455	2.0297	4.5504
C2	1.3142		1.3766	2.3587	2.6844	2.2382	3.6127	1.0728	2.1328	3.7542	3.1949	3.7985
C3	2.3825	1.3766		1.3779	2.3734	2.6828	2.3894	2.1215	1.0730	3.3507	3.7551	2.4402
C4	2.7689	2.3587	1.3779		1.3797	2.3563	1.3413	3.3353	2.1448	2.1330	3.3343	1.8910
C5	2.3840	2.6844	2.3734	1.3797		1.3725	2.3355	3.7569	3.3603	1.0702	2.1191	3.1308
C6	1.3194	2.2382	2.6828	2.3563	1.3725		3.5756	3.1973	3.7547	2.1383	1.0727	4.2459
O7	4.1094	3.6127	2.3894	1.3413	2.3355	3.5756		4.4999	2.6786	2.5716	4.4490	0.9395
H8	2.0272	1.0728	2.1215	3.3353	3.7569	3.1973	4.4999		2.4508	4.8264	4.0498	4.5258
H9	3.3382	2.1328	1.0730	2.1448	3.3603	3.7547	2.6786	2.4508		4.2602	4.8265	2.3262
H10	3.3455	3.7542	3.3507	2.1330	1.0702	2.1383	2.5716	4.8264	4.2602		2.4652	3.4927
H11	2.0297	3.1949	3.7551	3.3343	2.1191	1.0727	4.4490	4.0498	4.8265	2.4652		5.1985
H12	4.5504	3.7985	2.4402	1.8910	3.1308	4.2459	0.9395	4.5258	2.3262	3.4927	5.1985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.593	N1	C2	H8	115.897
N1	C6	C5	124.647	N1	C6	H11	115.717
C2	N1	C6	116.397	C2	C3	C4	117.805
C2	C3	H9	120.578	C3	C2	H8	119.510
C3	C4	C5	118.782	C3	C4	O7	122.965
C4	C3	H9	121.617	C4	C5	C6	117.776
C4	C5	H10	120.541	C4	O7	H12	110.780
C5	C4	O7	118.253	C5	C6	H11	119.636
C6	C5	H10	121.683

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

using model chemistry: HF/Def2TZVPP

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	-0.431
2	C	0.123
3	C	-0.139
4	C	0.273
5	C	-0.119
6	C	0.142
7	O	-0.380
8	H	0.079
9	H	0.058
10	H	0.094
11	H	0.080
12	H	0.220

	x	y	z	Total
	-1.394	2.245	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	10.595	-0.173	0.000
y	-0.173	10.919	0.000
z	0.000	0.000	5.585

<r²>	175.824
(<r²>)^1/2	13.260

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

using model chemistry: HF/Def2TZVPP

States and conformations

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