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	hartrees
Energy at 0K	-323.500773
Energy at 298.15K	-323.507375
HF Energy	-323.500773
Nuclear repulsion energy	275.464578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3717	67.81
2	A'	3235	3090	3.72
3	A'	3221	3076	10.39
4	A'	3200	3056	7.60
5	A'	3155	3013	31.21
6	A'	1673	1598	22.91
7	A'	1656	1582	17.46
8	A'	1546	1476	30.50
9	A'	1492	1425	111.58
10	A'	1390	1327	27.63
11	A'	1333	1273	30.39
12	A'	1302	1243	104.45
13	A'	1244	1188	37.78
14	A'	1199	1145	74.78
15	A'	1144	1092	11.08
16	A'	1079	1030	2.52
17	A'	1042	995	6.06
18	A'	855	816	8.13
19	A'	642	613	3.69
20	A'	562	537	6.12
21	A'	408	390	14.59
22	A"	991	946	0.11
23	A"	940	898	0.57
24	A"	899	859	0.96
25	A"	817	780	42.98
26	A"	717	684	23.68
27	A"	522	498	0.61
28	A"	423	404	4.98
29	A"	350	334	122.57
30	A"	227	217	0.35

Atom	x (Å)	y (Å)
N1	-1.200	-1.155
C2	-1.174	0.172
C3	0.000	0.916
C4	1.212	0.243
C5	1.188	-1.138
C6	-0.034	-1.794
O7	0.014	2.275
H8	-2.139	0.673
H9	2.137	0.803
H10	2.110	-1.705
H11	-0.084	-2.877
H12	-0.888	2.605

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3277	2.3933	2.7876	2.3877	1.3294	3.6383	2.0559	3.8695	3.3550	2.0512	3.7735
C2	1.3277		1.3898	2.3870	2.7013	2.2731	2.4149	1.0877	3.3713	3.7826	3.2377	2.4500
C3	2.3933	1.3898		1.3859	2.3728	2.7102	1.3591	2.1532	2.1404	3.3643	3.7932	1.9088
C4	2.7876	2.3870	1.3859		1.3817	2.3882	2.3586	3.3788	1.0820	2.1450	3.3783	3.1605
C5	2.3877	2.7013	2.3728	1.3817		1.3869	3.6095	3.7887	2.1614	1.0821	2.1541	4.2807
C6	1.3294	2.2731	2.7102	2.3882	1.3869		4.0694	3.2438	3.3857	2.1459	1.0835	4.4818
O7	3.6383	2.4149	1.3591	2.3586	3.6095	4.0694		2.6834	2.5838	4.4978	5.1523	0.9603
H8	2.0559	1.0877	2.1532	3.3788	3.7887	3.2438	2.6834		4.2790	4.8696	4.1019	2.3020
H9	3.8695	3.3713	2.1404	1.0820	2.1614	3.3857	2.5838	4.2790		2.5081	4.2986	3.5214
H10	3.3550	3.7826	3.3643	2.1450	1.0821	2.1459	4.4978	4.8696	2.5081		2.4877	5.2501
H11	2.0512	3.2377	3.7932	3.3783	2.1541	1.0835	5.1523	4.1019	4.2986	2.4877		5.5406
H12	3.7735	2.4500	1.9088	3.1605	4.2807	4.4818	0.9603	2.3020	3.5214	5.2501	5.5406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.445	N1	C2	H8	116.333
N1	C6	C5	123.038	N1	C6	H11	116.072
C2	N1	C6	117.631	C2	C3	C4	118.627
C2	C3	O7	122.919	C3	C2	H8	120.221
C3	C4	C5	118.043	C3	C4	H9	119.793
C3	O7	H12	109.561	C4	C3	O7	118.454
C4	C5	C6	119.215	C4	C5	H10	120.571
C5	C4	H9	122.164	C5	C6	H11	120.890
C6	C5	H10	120.213

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

using model chemistry: wB97X-D/TZVP

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	-0.042
2	C	-0.229
3	C	0.178
4	C	-0.207
5	C	-0.042
6	C	-0.188
7	O	-0.283
8	H	0.110
9	H	0.153
10	H	0.144
11	H	0.121
12	H	0.285

	x	y	z	Total
	0.637	1.075	0.000	1.250
CHELPG
AIM
ESP

	x	y	z
x	10.592	-0.588	0.000
y	-0.588	11.952	0.000
z	0.000	0.000	5.347

<r²>	177.345
(<r²>)^1/2	13.317

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

using model chemistry: wB97X-D/TZVP

States and conformations

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