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	hartrees
Energy at 0K	-323.159293
Energy at 298.15K	-323.165886
Nuclear repulsion energy	274.720783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3611	54.48
2	A'	3246	3087	5.88
3	A'	3231	3073	14.81
4	A'	3208	3050	11.94
5	A'	3154	3000	38.33
6	A'	1684	1602	21.56
7	A'	1667	1585	19.56
8	A'	1553	1477	28.59
9	A'	1502	1428	122.25
10	A'	1388	1320	33.12
11	A'	1370	1302	2.75
12	A'	1337	1272	93.29
13	A'	1248	1187	39.18
14	A'	1221	1161	93.38
15	A'	1142	1086	8.16
16	A'	1081	1028	1.30
17	A'	1037	986	6.74
18	A'	854	812	6.15
19	A'	636	605	3.81
20	A'	554	527	5.36
21	A'	398	378	14.47
22	A"	989	941	0.55
23	A"	943	897	1.52
24	A"	903	859	1.53
25	A"	823	783	35.56
26	A"	726	690	18.86
27	A"	524	499	0.17
28	A"	426	405	1.90
29	A"	386	367	134.98
30	A"	234	222	0.16

Atom	x (Å)	y (Å)
N1	-1.202	-1.155
C2	-1.180	0.175
C3	0.000	0.924
C4	1.217	0.243
C5	1.193	-1.145
C6	-0.039	-1.802
O7	0.017	2.278
H8	-2.148	0.682
H9	2.147	0.806
H10	2.119	-1.714
H11	-0.087	-2.889
H12	-0.892	2.604

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3300	2.4015	2.7946	2.3952	1.3307	3.6433	2.0664	3.8807	3.3675	2.0618	3.7723
C2	1.3300		1.3980	2.3988	2.7155	2.2822	2.4203	1.0929	3.3864	3.8013	3.2533	2.4467
C3	2.4015	1.3980		1.3947	2.3879	2.7258	1.3544	2.1621	2.1499	3.3830	3.8142	1.9026
C4	2.7946	2.3988	1.3947		1.3881	2.4001	2.3627	3.3943	1.0862	2.1544	3.3934	3.1661
C5	2.3952	2.7155	2.3879	1.3881		1.3964	3.6193	3.8081	2.1710	1.0865	2.1640	4.2898
C6	1.3307	2.2822	2.7258	2.4001	1.3964		4.0802	3.2584	3.4024	2.1596	1.0888	4.4879
O7	3.6433	2.4203	1.3544	2.3627	3.6193	4.0802		2.6901	2.5893	4.5113	5.1686	0.9656
H8	2.0664	1.0929	2.1621	3.3943	3.8081	3.2584	2.6901		4.2969	4.8935	4.1235	2.2967
H9	3.8807	3.3864	2.1499	1.0862	2.1710	3.4024	2.5893	4.2969		2.5194	4.3178	3.5311
H10	3.3675	3.8013	3.3830	2.1544	1.0865	2.1596	4.5113	4.8935	2.5194		2.4997	5.2639
H11	2.0618	3.2533	3.8142	3.3934	2.1640	1.0888	5.1686	4.1235	4.3178	2.4997		5.5524
H12	3.7723	2.4467	1.9026	3.1661	4.2898	4.4879	0.9656	2.2967	3.5311	5.2639	5.5524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.338	N1	C2	H8	116.710
N1	C6	C5	122.862	N1	C6	H11	116.542
C2	N1	C6	118.132	C2	C3	C4	118.393
C2	C3	O7	123.112	C3	C2	H8	119.951
C3	C4	C5	118.201	C3	C4	H9	119.609
C3	O7	H12	109.036	C4	C3	O7	118.495
C4	C5	C6	119.074	C4	C5	H10	120.568
C5	C4	H9	122.190	C5	C6	H11	120.595
C6	C5	H10	120.358

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.420
2	C	-0.047
3	C	0.329
4	C	-0.159
5	C	-0.188
6	C	0.009
7	O	-0.651
8	H	0.160
9	H	0.190
10	H	0.176
11	H	0.173
12	H	0.428

	x	y	z	Total
	0.551	1.171	0.000	1.295
CHELPG
AIM
ESP

	x	y	z
x	9.834	-0.707	0.000
y	-0.707	11.288	0.000
z	0.000	0.000	3.385

<r²>	177.556
(<r²>)^1/2	13.325

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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