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	hartrees
Energy at 0K	-321.373536
Energy at 298.15K	-321.380331
HF Energy	-321.373536
Nuclear repulsion energy	273.283567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3447	33.38
2	A'	3267	3147	1.03
3	A'	3226	3108	7.25
4	A'	3215	3097	22.87
5	A'	3205	3087	13.11
6	A'	1657	1596	100.80
7	A'	1616	1557	81.77
8	A'	1541	1484	17.50
9	A'	1473	1419	31.39
10	A'	1417	1365	16.97
11	A'	1354	1304	6.15
12	A'	1309	1261	59.90
13	A'	1269	1223	6.04
14	A'	1197	1153	153.86
15	A'	1117	1076	27.73
16	A'	1102	1062	0.51
17	A'	1007	970	11.06
18	A'	857	825	48.43
19	A'	704	678	0.37
20	A'	545	525	0.32
21	A'	400	386	12.49
22	A"	1053	1014	0.26
23	A"	1036	998	3.32
24	A"	903	870	11.48
25	A"	879	847	76.10
26	A"	788	759	0.49
27	A"	565	544	15.82
28	A"	438	422	132.00
29	A"	412	397	33.85
30	A"	241	232	0.78

Atom	x (Å)	y (Å)
N1	0.017	-1.873
C2	-1.136	-1.187
C3	-1.195	0.204
C4	0.000	0.933
C5	1.206	0.221
C6	1.164	-1.166
O7	0.058	2.298
H8	-2.058	-1.761
H9	-2.157	0.705
H10	2.142	0.760
H11	2.092	-1.729
H12	-0.834	2.713

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3415	2.4047	2.8059	2.4080	1.3474	4.1708	2.0778	3.3723	3.3840	2.0797	4.6644
C2	1.3415		1.3921	2.4049	2.7322	2.2997	3.6835	1.0863	2.1501	3.8130	3.2728	3.9118
C3	2.4047	1.3921		1.3999	2.4007	2.7277	2.4402	2.1464	1.0845	3.3837	3.8134	2.5351
C4	2.8059	2.4049	1.3999		1.3999	2.3997	1.3660	3.3903	2.1688	2.1494	3.3859	1.9660
C5	2.4080	2.7322	2.4007	1.3999		1.3876	2.3722	3.8184	3.3970	1.0809	2.1428	3.2202
C6	1.3474	2.2997	2.7277	2.3997	1.3876		3.6355	3.2762	3.8114	2.1604	1.0858	4.3632
O7	4.1708	3.6835	2.4402	1.3660	2.3722	3.6355		4.5775	2.7280	2.5899	4.5115	0.9843
H8	2.0778	1.0863	2.1464	3.3903	3.8184	3.2762	4.5775		2.4687	4.8991	4.1496	4.6389
H9	3.3723	2.1501	1.0845	2.1688	3.3970	3.8114	2.7280	2.4687		4.2996	4.8968	2.4045
H10	3.3840	3.8130	3.3837	2.1494	1.0809	2.1604	2.5899	4.8991	4.2996		2.4904	3.5600
H11	2.0797	3.2728	3.8134	3.3859	2.1428	1.0858	4.5115	4.1496	4.8968	2.4904		5.3197
H12	4.6644	3.9118	2.5351	1.9660	3.2202	4.3632	0.9843	4.6389	2.4045	3.5600	5.3197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.198	N1	C2	H8	117.315
N1	C6	C5	123.387	N1	C6	H11	117.048
C2	N1	C6	117.581	C2	C3	C4	118.938
C2	C3	H9	119.974	C3	C2	H8	119.487
C3	C4	C5	118.068	C3	C4	O7	123.822
C4	C3	H9	121.088	C4	C5	C6	118.828
C4	C5	H10	119.536	C4	O7	H12	112.529
C5	C4	O7	118.109	C5	C6	H11	119.565
C6	C5	H10	121.635

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

using model chemistry: HSEh1PBE/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	-0.555
2	C	0.052
3	C	-0.309
4	C	0.336
5	C	-0.275
6	C	0.045
7	O	-0.610
8	H	0.242
9	H	0.215
10	H	0.242
11	H	0.243
12	H	0.375

	x	y	z	Total
	-1.555	2.514	0.000	2.956
CHELPG
AIM
ESP

	x	y	z
x	9.757	-0.335	0.000
y	-0.335	10.090	0.000
z	0.000	0.000	2.389

<r²>	179.872
(<r²>)^1/2	13.412

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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