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	hartrees
Energy at 0K	-321.606505
Energy at 298.15K	-321.613288
HF Energy	-321.606505
Nuclear repulsion energy	273.594205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3459	41.88
2	A'	3273	3102	0.94
3	A'	3256	3086	10.10
4	A'	3237	3068	5.56
5	A'	3200	3033	24.59
6	A'	1666	1579	23.63
7	A'	1628	1543	10.82
8	A'	1553	1472	26.79
9	A'	1488	1410	86.31
10	A'	1424	1349	16.47
11	A'	1352	1282	23.04
12	A'	1285	1218	56.06
13	A'	1256	1190	28.72
14	A'	1199	1136	162.21
15	A'	1158	1098	9.06
16	A'	1090	1033	4.65
17	A'	1059	1004	6.99
18	A'	854	810	8.11
19	A'	661	627	4.23
20	A'	575	545	6.12
21	A'	401	380	17.16
22	A"	1075	1019	2.12
23	A"	1008	955	11.30
24	A"	977	926	3.64
25	A"	879	833	42.79
26	A"	763	723	44.12
27	A"	559	530	0.10
28	A"	450	427	0.99
29	A"	388	368	178.74
30	A"	244	232	0.24

Atom	x (Å)	y (Å)
N1	-1.208	-1.156
C2	-1.182	0.186
C3	0.000	0.924
C4	1.208	0.228
C5	1.186	-1.160
C6	-0.039	-1.820
O7	0.035	2.300
H8	-2.141	0.696
H9	2.134	0.785
H10	2.108	-1.727
H11	-0.087	-2.901
H12	-0.868	2.692

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3416	2.4056	2.7847	2.3944	1.3444	3.6722	2.0737	3.8650	3.3648	2.0740	3.8633
C2	1.3416		1.3942	2.3910	2.7241	2.3081	2.4394	1.0864	3.3702	3.8055	3.2750	2.5265
C3	2.4056	1.3942		1.3946	2.3984	2.7442	1.3758	2.1536	2.1386	3.3868	3.8263	1.9697
C4	2.7847	2.3910	1.3946		1.3884	2.3976	2.3811	3.3822	1.0805	2.1516	3.3866	3.2225
C5	2.3944	2.7241	2.3984	1.3884		1.3914	3.6465	3.8103	2.1639	1.0818	2.1569	4.3661
C6	1.3444	2.3081	2.7442	2.3976	1.3914		4.1199	3.2784	3.3921	2.1490	1.0825	4.5875
O7	3.6722	2.4394	1.3758	2.3811	3.6465	4.1199		2.7031	2.5889	4.5287	5.2021	0.9843
H8	2.0737	1.0864	2.1536	3.3822	3.8103	3.2784	2.7031		4.2764	4.8913	4.1421	2.3679
H9	3.8650	3.3702	2.1386	1.0805	2.1639	3.3921	2.5889	4.2764		2.5117	4.3037	3.5569
H10	3.3648	3.8055	3.3868	2.1516	1.0818	2.1490	4.5287	4.8913	2.5117		2.4897	5.3276
H11	2.0740	3.2750	3.8263	3.3866	2.1569	1.0825	5.2021	4.1421	4.3037	2.4897		5.6476
H12	3.8633	2.5265	1.9697	3.2225	4.3661	4.5875	0.9843	2.3679	3.5569	5.3276	5.6476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.104	N1	C2	H8	116.918
N1	C6	C5	122.129	N1	C6	H11	117.025
C2	N1	C6	118.480	C2	C3	C4	118.045
C2	C3	O7	123.436	C3	C2	H8	119.978
C3	C4	C5	119.042	C3	C4	H9	119.010
C3	O7	H12	112.077	C4	C3	O7	118.519
C4	C5	C6	119.200	C4	C5	H10	120.655
C5	C4	H9	121.948	C5	C6	H11	120.846
C6	C5	H10	120.145

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

using model chemistry: wB97X-D/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	-0.543
2	C	0.017
3	C	0.251
4	C	-0.183
5	C	-0.278
6	C	0.038
7	O	-0.628
8	H	0.225
9	H	0.252
10	H	0.231
11	H	0.240
12	H	0.378

	x	y	z	Total
	0.495	1.217	0.000	1.314
CHELPG
AIM
ESP

	x	y	z
x	9.043	-0.833	0.000
y	-0.833	10.658	0.000
z	0.000	0.000	2.375

<r²>	179.209
(<r²>)^1/2	13.387

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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