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	hartrees
Energy at 0K	-323.539750
Energy at 298.15K	-323.546254
HF Energy	-323.539750
Nuclear repulsion energy	273.352181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3639	53.57
2	A'	3219	3098	7.65
3	A'	3203	3083	20.13
4	A'	3184	3065	7.29
5	A'	3136	3018	37.87
6	A'	1638	1577	17.49
7	A'	1625	1564	24.30
8	A'	1521	1464	22.22
9	A'	1471	1416	96.11
10	A'	1373	1321	20.60
11	A'	1335	1285	3.23
12	A'	1294	1246	109.43
13	A'	1227	1181	27.49
14	A'	1188	1144	118.44
15	A'	1127	1085	8.44
16	A'	1060	1020	2.96
17	A'	1023	985	5.71
18	A'	834	802	9.17
19	A'	623	599	3.62
20	A'	542	522	6.03
21	A'	385	370	14.19
22	A"	983	946	0.39
23	A"	936	901	0.67
24	A"	897	863	1.69
25	A"	811	780	43.02
26	A"	710	684	22.41
27	A"	510	491	0.54
28	A"	415	400	4.48
29	A"	371	357	121.86
30	A"	224	215	0.11

Atom	x (Å)	y (Å)
N1	-1.208	-1.160
C2	-1.187	0.177
C3	0.000	0.926
C4	1.222	0.242
C5	1.197	-1.152
C6	-0.040	-1.813
O7	0.020	2.292
H8	-2.155	0.683
H9	2.152	0.802
H10	2.122	-1.721
H11	-0.089	-2.900
H12	-0.882	2.642

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3376	2.4111	2.8057	2.4051	1.3381	3.6639	2.0723	3.8913	3.3772	2.0679	3.8160
C2	1.3376		1.4039	2.4102	2.7298	2.2972	2.4349	1.0917	3.3975	3.8151	3.2667	2.4835
C3	2.4111	1.4039		1.4004	2.3985	2.7396	1.3655	2.1683	2.1559	3.3927	3.8269	1.9290
C4	2.8057	2.4102	1.4004		1.3945	2.4117	2.3759	3.4053	1.0857	2.1595	3.4044	3.1914
C5	2.4051	2.7298	2.3985	1.3945		1.4024	3.6394	3.8212	2.1751	1.0860	2.1698	4.3262
C6	1.3381	2.2972	2.7396	2.4117	1.4024		4.1051	3.2715	3.4123	2.1642	1.0876	4.5336
O7	3.6639	2.4349	1.3655	2.3759	3.6394	4.1051		2.7049	2.6012	4.5297	5.1923	0.9677
H8	2.0723	1.0917	2.1683	3.4053	3.8212	3.2715	2.7049		4.3086	4.9062	4.1353	2.3357
H9	3.8913	3.3975	2.1559	1.0857	2.1751	3.4123	2.6012	4.3086		2.5227	4.3273	3.5486
H10	3.3772	3.8151	3.3927	2.1595	1.0860	2.1642	4.5297	4.9062	2.5227		2.5062	5.2969
H11	2.0679	3.2667	3.8269	3.4044	2.1698	1.0876	5.1923	4.1353	4.3273	2.5062		5.5977
H12	3.8160	2.4835	1.9290	3.1914	4.3262	4.5336	0.9677	2.3357	3.5486	5.2969	5.5977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.141	N1	C2	H8	116.725
N1	C6	C5	122.692	N1	C6	H11	116.591
C2	N1	C6	118.305	C2	C3	C4	118.507
C2	C3	O7	123.090	C3	C2	H8	120.134
C3	C4	C5	118.214	C3	C4	H9	119.725
C3	O7	H12	110.372	C4	C3	O7	118.404
C4	C5	C6	119.142	C4	C5	H10	120.537
C5	C4	H9	122.062	C5	C6	H11	120.717
C6	C5	H10	120.320

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

using model chemistry: TPSSh/6-31+G**

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	-0.124
2	C	-0.065
3	C	0.013
4	C	-0.012
5	C	0.114
6	C	-0.373
7	O	-0.516
8	H	0.132
9	H	0.169
10	H	0.159
11	H	0.147
12	H	0.356

	x	y	z	Total
	0.663	1.093	0.000	1.279
CHELPG
AIM
ESP

	x	y	z
x	11.180	-0.532	0.000
y	-0.532	12.741	0.000
z	0.000	0.000	5.677

<r²>	179.878
(<r²>)^1/2	13.412

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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