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	hartrees
Energy at 0K	-321.654284
Energy at 298.15K	-321.661129
HF Energy	-321.654284
Nuclear repulsion energy	277.171510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4163	3783	100.32
2	A'	3366	3058	7.89
3	A'	3351	3045	14.98
4	A'	3334	3030	6.08
5	A'	3300	2998	32.48
6	A'	1785	1622	19.54
7	A'	1776	1613	19.99
8	A'	1654	1503	27.14
9	A'	1595	1449	131.66
10	A'	1491	1355	19.88
11	A'	1400	1272	90.51
12	A'	1332	1210	115.11
13	A'	1322	1201	66.22
14	A'	1218	1107	5.26
15	A'	1153	1048	12.54
16	A'	1126	1023	20.93
17	A'	1109	1008	5.55
18	A'	901	819	10.14
19	A'	685	623	4.13
20	A'	595	541	7.33
21	A'	432	393	14.72
22	A"	1087	988	0.06
23	A"	1041	945	0.99
24	A"	1001	909	2.29
25	A"	894	812	49.36
26	A"	768	698	26.58
27	A"	570	518	0.31
28	A"	463	420	6.01
29	A"	282	256	125.95
30	A"	255	232	10.56

Atom	x (Å)	y (Å)
N1	-1.187	-1.142
C2	-1.168	0.174
C3	0.000	0.912
C4	1.204	0.237
C5	1.180	-1.138
C6	-0.042	-1.788
O7	0.016	2.263
H8	-2.124	0.671
H9	2.125	0.790
H10	2.092	-1.704
H11	-0.094	-2.861
H12	-0.858	2.614

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3169	2.3729	2.7610	2.3668	1.3143	3.6114	2.0413	3.8342	3.3268	2.0364	3.7707
C2	1.3169		1.3816	2.3733	2.6899	2.2623	2.4006	1.0775	3.3497	3.7622	3.2195	2.4592
C3	2.3729	1.3816		1.3807	2.3659	2.7006	1.3506	2.1378	2.1281	3.3495	3.7743	1.9059
C4	2.7610	2.3733	1.3807		1.3760	2.3784	2.3485	3.3567	1.0734	2.1342	3.3594	3.1470
C5	2.3668	2.6899	2.3659	1.3760		1.3840	3.5949	3.7670	2.1475	1.0731	2.1424	4.2702
C6	1.3143	2.2623	2.7006	2.3784	1.3840		4.0512	3.2220	3.3678	2.1360	1.0741	4.4770
O7	3.6114	2.4006	1.3506	2.3485	3.5949	4.0512		2.6669	2.5722	4.4769	5.1248	0.9420
H8	2.0413	1.0775	2.1378	3.3567	3.7670	3.2220	2.6669		4.2504	4.8389	4.0737	2.3188
H9	3.8342	3.3497	2.1281	1.0734	2.1475	3.3678	2.5722	4.2504		2.4937	4.2723	3.4964
H10	3.3268	3.7622	3.3495	2.1342	1.0731	2.1360	4.4769	4.8389	2.4937		2.4738	5.2293
H11	2.0364	3.2195	3.7743	3.3594	2.1424	1.0741	5.1248	4.0737	4.2723	2.4738		5.5279
H12	3.7707	2.4592	1.9059	3.1470	4.2702	4.4770	0.9420	2.3188	3.4964	5.2293	5.5279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.113	N1	C2	H8	116.627
N1	C6	C5	122.584	N1	C6	H11	116.645
C2	N1	C6	118.594	C2	C3	C4	118.452
C2	C3	O7	122.953	C3	C2	H8	120.260
C3	C4	C5	118.236	C3	C4	H9	119.748
C3	O7	H12	111.218	C4	C3	O7	118.595
C4	C5	C6	119.021	C4	C5	H10	120.746
C5	C4	H9	122.016	C5	C6	H11	120.771
C6	C5	H10	120.233

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

using model chemistry: HF/TZVP

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	-0.033
2	C	-0.237
3	C	0.252
4	C	-0.208
5	C	-0.003
6	C	-0.191
7	O	-0.330
8	H	0.094
9	H	0.138
10	H	0.130
11	H	0.103
12	H	0.287

	x	y	z	Total
	0.641	0.884	0.000	1.092
CHELPG
AIM
ESP

	x	y	z
x	10.076	-0.548	0.000
y	-0.548	11.038	0.000
z	0.000	0.000	5.256

<r²>	175.962
(<r²>)^1/2	13.265

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

using model chemistry: HF/TZVP

States and conformations

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