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	hartrees
Energy at 0K	-323.515978
Energy at 298.15K	-323.522495
HF Energy	-323.515978
Nuclear repulsion energy	273.488066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3555	38.92
2	A'	3222	3092	9.55
3	A'	3205	3075	23.78
4	A'	3184	3055	12.88
5	A'	3131	3004	44.75
6	A'	1649	1582	13.44
7	A'	1635	1569	24.04
8	A'	1535	1473	14.26
9	A'	1483	1423	106.02
10	A'	1387	1331	25.82
11	A'	1346	1291	1.63
12	A'	1311	1258	93.49
13	A'	1237	1187	41.24
14	A'	1209	1160	109.51
15	A'	1135	1089	6.90
16	A'	1066	1022	1.80
17	A'	1027	985	6.88
18	A'	837	803	7.09
19	A'	625	599	3.83
20	A'	543	521	5.56
21	A'	385	369	13.80
22	A"	979	939	0.61
23	A"	932	894	0.99
24	A"	893	856	1.12
25	A"	814	781	36.41
26	A"	716	687	15.24
27	A"	514	493	0.12
28	A"	418	401	1.20
29	A"	392	376	131.30
30	A"	228	219	0.05

Atom	x (Å)	y (Å)
N1	-1.209	-1.160
C2	-1.186	0.176
C3	0.000	0.927
C4	1.222	0.243
C5	1.197	-1.151
C6	-0.040	-1.810
O7	0.020	2.290
H8	-2.154	0.683
H9	2.152	0.803
H10	2.123	-1.719
H11	-0.089	-2.898
H12	-0.891	2.623

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3366	2.4118	2.8063	2.4053	1.3374	3.6625	2.0718	3.8923	3.3779	2.0672	3.7961
C2	1.3366		1.4038	2.4091	2.7274	2.2937	2.4339	1.0928	3.3967	3.8133	3.2641	2.4641
C3	2.4118	1.4038		1.4005	2.3977	2.7377	1.3632	2.1680	2.1557	3.3923	3.8260	1.9156
C4	2.8063	2.4091	1.4005		1.3936	2.4099	2.3739	3.4048	1.0861	2.1587	3.4033	3.1828
C5	2.4053	2.7274	2.3977	1.3936		1.4016	3.6362	3.8199	2.1751	1.0866	2.1693	4.3125
C6	1.3374	2.2937	2.7377	2.4099	1.4016		4.1009	3.2693	3.4114	2.1646	1.0886	4.5141
O7	3.6625	2.4339	1.3632	2.3739	3.6362	4.1009		2.7038	2.5989	4.5269	5.1891	0.9704
H8	2.0718	1.0928	2.1680	3.4048	3.8199	3.2693	2.7038		4.3080	4.9054	4.1340	2.3145
H9	3.8923	3.3967	2.1557	1.0861	2.1751	3.4114	2.5989	4.3080		2.5226	4.3270	3.5457
H10	3.3779	3.8133	3.3923	2.1587	1.0866	2.1646	4.5269	4.9054	2.5226		2.5063	5.2853
H11	2.0672	3.2641	3.8260	3.4033	2.1693	1.0886	5.1891	4.1340	4.3270	2.5063		5.5786
H12	3.7961	2.4641	1.9156	3.1828	4.3125	4.5141	0.9704	2.3145	3.5457	5.2853	5.5786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.291	N1	C2	H8	116.680
N1	C6	C5	122.825	N1	C6	H11	116.509
C2	N1	C6	118.133	C2	C3	C4	118.421
C2	C3	O7	123.188	C3	C2	H8	120.029
C3	C4	C5	118.209	C3	C4	H9	119.670
C3	O7	H12	109.191	C4	C3	O7	118.391
C4	C5	C6	119.121	C4	C5	H10	120.502
C5	C4	H9	122.121	C5	C6	H11	120.667
C6	C5	H10	120.377

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

using model chemistry: TPSSh/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	-0.426
2	C	-0.037
3	C	0.335
4	C	-0.153
5	C	-0.178
6	C	0.019
7	O	-0.646
8	H	0.153
9	H	0.182
10	H	0.167
11	H	0.165
12	H	0.418

	x	y	z	Total
	0.558	1.160	0.000	1.288
CHELPG
AIM
ESP

	x	y	z
x	9.994	-0.730	0.000
y	-0.730	11.547	0.000
z	0.000	0.000	3.394

<r²>	178.946
(<r²>)^1/2	13.377

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

using model chemistry: TPSSh/6-31G*

States and conformations

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