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	hartrees
Energy at 0K	-320.408593
Energy at 298.15K	-320.415182
HF Energy	-319.743960
Nuclear repulsion energy	270.488414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3367	28.27
2	A'	3237	3090	4.10
3	A'	3224	3077	13.57
4	A'	3208	3062	3.90
5	A'	3171	3026	22.94
6	A'	1604	1531	13.71
7	A'	1569	1497	16.97
8	A'	1513	1444	13.80
9	A'	1456	1389	78.06
10	A'	1413	1349	8.94
11	A'	1319	1259	15.77
12	A'	1251	1194	38.66
13	A'	1236	1180	26.31
14	A'	1181	1127	169.38
15	A'	1126	1074	1.12
16	A'	1068	1020	9.44
17	A'	1020	974	4.72
18	A'	824	787	8.71
19	A'	649	620	4.08
20	A'	561	535	5.89
21	A'	387	370	16.05
22	A"	980	936	0.06
23	A"	937	894	2.69
24	A"	924	882	4.81
25	A"	825	788	54.53
26	A"	733	699	25.62
27	A"	527	503	0.01
28	A"	433	413	2.21
29	A"	360	343	170.27
30	A"	236	226	0.00

Atom	x (Å)	y (Å)
N1	-1.237	-1.171
C2	-1.197	0.193
C3	0.000	0.929
C4	1.220	0.229
C5	1.196	-1.172
C6	-0.043	-1.836
O7	0.057	2.325
H8	-2.159	0.704
H9	2.148	0.790
H10	2.122	-1.738
H11	-0.097	-2.919
H12	-0.865	2.693

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3653	2.4375	2.8282	2.4333	1.3671	3.7285	2.0893	3.9129	3.4066	2.0870	3.8822
C2	1.3653		1.4048	2.4169	2.7548	2.3345	2.4733	1.0888	3.3980	3.8400	3.3013	2.5215
C3	2.4375	1.4048		1.4062	2.4170	2.7648	1.3978	2.1704	2.1527	3.4082	3.8493	1.9650
C4	2.8282	2.4169	1.4062		1.4009	2.4201	2.3972	3.4116	1.0850	2.1644	3.4127	3.2277
C5	2.4333	2.7548	2.4170	1.4009		1.4053	3.6778	3.8433	2.1809	1.0856	2.1740	4.3799
C6	1.3671	2.3345	2.7648	2.4201	1.4053		4.1623	3.3057	3.4200	2.1665	1.0849	4.6028
O7	3.7285	2.4733	1.3978	2.3972	3.6778	4.1623		2.7455	2.5943	4.5583	5.2469	0.9927
H8	2.0893	1.0888	2.1704	3.4116	3.8433	3.3057	2.7455		4.3078	4.9282	4.1687	2.3726
H9	3.9129	3.3980	2.1527	1.0850	2.1809	3.4200	2.5943	4.3078		2.5289	4.3362	3.5639
H10	3.4066	3.8400	3.4082	2.1644	1.0856	2.1665	4.5583	4.9282	2.5289		2.5134	5.3441
H11	2.0870	3.3013	3.8493	3.4127	2.1740	1.0849	5.2469	4.1687	4.3362	2.5134		5.6646
H12	3.8822	2.5215	1.9650	3.2277	4.3799	4.6028	0.9927	2.3726	3.5639	5.3441	5.6646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.265	N1	C2	H8	116.260
N1	C6	C5	122.720	N1	C6	H11	116.201
C2	N1	C6	117.380	C2	C3	C4	118.593
C2	C3	O7	123.896	C3	C2	H8	120.475
C3	C4	C5	118.867	C3	C4	H9	119.009
C3	O7	H12	109.405	C4	C3	O7	117.510
C4	C5	C6	119.176	C4	C5	H10	120.504
C5	C4	H9	122.125	C5	C6	H11	121.080
C6	C5	H10	120.320

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

using model chemistry: MP2/3-21G

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	-0.619
2	C	0.057
3	C	0.279
4	C	-0.194
5	C	-0.313
6	C	0.082
7	O	-0.715
8	H	0.245
9	H	0.277
10	H	0.254
11	H	0.256
12	H	0.391

	x	y	z	Total
	0.586	0.680	0.000	0.897
CHELPG
AIM
ESP

	x	y	z
x	9.139	-0.833	0.000
y	-0.833	10.739	0.000
z	0.000	0.000	2.296

<r²>	183.515
(<r²>)^1/2	13.547

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

using model chemistry: MP2/3-21G

States and conformations

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