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	hartrees
Energy at 0K	-323.413010
Energy at 298.15K	-323.419462
HF Energy	-323.413010
Nuclear repulsion energy	273.727552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3701	50.28
2	A'	3142	3101	8.73
3	A'	3125	3084	18.48
4	A'	3098	3058	11.71
5	A'	3047	3007	42.09
6	A'	1592	1571	11.25
7	A'	1576	1556	25.08
8	A'	1483	1463	14.80
9	A'	1437	1418	92.67
10	A'	1346	1329	21.66
11	A'	1303	1286	1.08
12	A'	1260	1243	96.94
13	A'	1200	1185	34.65
14	A'	1173	1157	116.60
15	A'	1106	1092	6.75
16	A'	1042	1028	2.06
17	A'	1011	998	7.40
18	A'	820	809	9.20
19	A'	622	614	3.85
20	A'	543	535	6.51
21	A'	389	384	12.00
22	A"	963	950	0.49
23	A"	910	898	0.76
24	A"	872	860	1.79
25	A"	794	783	28.59
26	A"	705	695	26.93
27	A"	499	493	0.38
28	A"	408	402	2.99
29	A"	367	362	100.00
30	A"	215	212	0.18

Atom	x (Å)	y (Å)
N1	-1.207	-1.162
C2	-1.183	0.173
C3	0.000	0.923
C4	1.220	0.245
C5	1.196	-1.146
C6	-0.034	-1.808
O7	0.013	2.291
H8	-2.150	0.681
H9	2.150	0.805
H10	2.123	-1.713
H11	-0.081	-2.895
H12	-0.897	2.615

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3354	2.4093	2.8051	2.4031	1.3389	3.6619	2.0711	3.8905	3.3749	2.0663	3.7897
C2	1.3354		1.4009	2.4044	2.7207	2.2901	2.4321	1.0928	3.3925	3.8062	3.2599	2.4585
C3	2.4093	1.4009		1.3961	2.3903	2.7311	1.3676	2.1640	2.1532	3.3846	3.8188	1.9147
C4	2.8051	2.4044	1.3961		1.3911	2.4051	2.3756	3.3988	1.0855	2.1558	3.3984	3.1779
C5	2.4031	2.7207	2.3903	1.3911		1.3966	3.6350	3.8133	2.1717	1.0862	2.1653	4.3043
C6	1.3389	2.2901	2.7311	2.4051	1.3966		4.0987	3.2675	3.4050	2.1588	1.0881	4.5060
O7	3.6619	2.4321	1.3676	2.3756	3.6350	4.0987		2.6964	2.6029	4.5256	5.1864	0.9658
H8	2.0711	1.0928	2.1640	3.3988	3.8133	3.2675	2.6964		4.3023	4.8985	4.1319	2.3043
H9	3.8905	3.3925	2.1532	1.0855	2.1717	3.4050	2.6029	4.3023		2.5179	4.3202	3.5439
H10	3.3749	3.8062	3.3846	2.1558	1.0862	2.1588	4.5256	4.8985	2.5179		2.5007	5.2771
H11	2.0663	3.2599	3.8188	3.3984	2.1653	1.0881	5.1864	4.1319	4.3202	2.5007		5.5697
H12	3.7897	2.4585	1.9147	3.1779	4.3043	4.5060	0.9658	2.3043	3.5439	5.2771	5.5697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.412	N1	C2	H8	116.609
N1	C6	C5	122.958	N1	C6	H11	116.269
C2	N1	C6	117.725	C2	C3	C4	118.557
C2	C3	O7	122.937	C3	C2	H8	119.979
C3	C4	C5	118.111	C3	C4	H9	119.773
C3	O7	H12	109.152	C4	C3	O7	118.506
C4	C5	C6	119.237	C4	C5	H10	120.511
C5	C4	H9	122.116	C5	C6	H11	120.773
C6	C5	H10	120.252

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.986
2	C	0.039
3	C	0.676
4	C	0.093
5	C	0.148
6	C	0.036
7	O	-0.671
8	H	0.101
9	H	0.111
10	H	0.096
11	H	0.109
12	H	0.247

	x	y	z	Total
	0.670	1.169	0.000	1.348
CHELPG
AIM
ESP

	x	y	z
x	11.798	-0.602	0.000
y	-0.602	13.525	0.000
z	0.000	0.000	6.419

<r²>	179.467
(<r²>)^1/2	13.397

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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