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	hartrees
Energy at 0K	-321.678006
Energy at 298.15K	-321.684896
HF Energy	-321.678006
Nuclear repulsion energy	277.400883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4174	3783	103.86
2	A'	3357	3043	9.70
3	A'	3342	3029	16.36
4	A'	3324	3013	6.88
5	A'	3289	2981	34.20
6	A'	1787	1620	16.47
7	A'	1778	1611	22.14
8	A'	1655	1500	26.58
9	A'	1597	1447	134.29
10	A'	1490	1351	18.97
11	A'	1403	1272	90.86
12	A'	1334	1209	130.38
13	A'	1321	1198	56.04
14	A'	1219	1105	3.55
15	A'	1152	1044	13.54
16	A'	1126	1021	20.61
17	A'	1108	1004	7.97
18	A'	901	817	9.84
19	A'	683	619	4.66
20	A'	594	538	7.40
21	A'	431	391	12.49
22	A"	1115	1011	0.20
23	A"	1062	963	2.60
24	A"	1021	926	2.86
25	A"	912	827	38.45
26	A"	785	712	34.58
27	A"	581	526	0.28
28	A"	470	426	5.67
29	A"	298	270	115.13
30	A"	258	234	6.48

Atom	x (Å)	y (Å)
N1	-1.185	-1.143
C2	-1.163	0.171
C3	0.000	0.908
C4	1.203	0.240
C5	1.179	-1.134
C6	-0.037	-1.782
O7	0.009	2.260
H8	-2.118	0.665
H9	2.120	0.794
H10	2.090	-1.698
H11	-0.090	-2.853
H12	-0.867	2.601

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3142	2.3694	2.7598	2.3643	1.3137	3.6066	2.0350	3.8309	3.3216	2.0302	3.7582
C2	1.3142		1.3773	2.3671	2.6811	2.2542	2.3955	1.0753	3.3417	3.7515	3.2082	2.4487
C3	2.3694	1.3773		1.3763	2.3582	2.6908	1.3517	2.1318	2.1231	3.3407	3.7621	1.9019
C4	2.7598	2.3671	1.3763		1.3740	2.3721	2.3468	3.3481	1.0713	2.1311	3.3518	3.1400
C5	2.3643	2.6811	2.3582	1.3740		1.3783	3.5901	3.7560	2.1450	1.0712	2.1364	4.2587
C6	1.3137	2.2542	2.6908	2.3721	1.3783		4.0425	3.2124	3.3599	2.1287	1.0718	4.4613
O7	3.6066	2.3955	1.3517	2.3468	3.5901	4.0425		2.6580	2.5707	4.4719	5.1136	0.9393
H8	2.0350	1.0753	2.1318	3.3481	3.7560	3.2124	2.6580		4.2399	4.8260	4.0608	2.3053
H9	3.8309	3.3417	2.1231	1.0713	2.1450	3.3599	2.5707	4.2399		2.4919	4.2636	3.4910
H10	3.3216	3.7515	3.3407	2.1311	1.0712	2.1287	4.4719	4.8260	2.4919		2.4665	5.2177
H11	2.0302	3.2082	3.7621	3.3518	2.1364	1.0718	5.1136	4.0608	4.2636	2.4665		5.5091
H12	3.7582	2.4487	1.9019	3.1400	4.2587	4.4613	0.9393	2.3053	3.4910	5.2177	5.5091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.343	N1	C2	H8	116.427
N1	C6	C5	122.846	N1	C6	H11	116.290
C2	N1	C6	118.139	C2	C3	C4	118.556
C2	C3	O7	122.748	C3	C2	H8	120.230
C3	C4	C5	118.065	C3	C4	H9	119.811
C3	O7	H12	110.946	C4	C3	O7	118.697
C4	C5	C6	119.052	C4	C5	H10	120.780
C5	C4	H9	122.124	C5	C6	H11	120.864
C6	C5	H10	120.169

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

using model chemistry: HF/Def2TZVPP

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	-0.390
2	C	0.056
3	C	0.284
4	C	-0.126
5	C	-0.047
6	C	0.080
7	O	-0.392
8	H	0.047
9	H	0.098
10	H	0.094
11	H	0.079
12	H	0.216

	x	y	z	Total
	0.644	0.985	0.000	1.177
CHELPG
AIM
ESP

	x	y	z
x	10.375	-0.572	0.000
y	-0.572	11.416	0.000
z	0.000	0.000	5.581

<r²>	175.543
(<r²>)^1/2	13.249

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

using model chemistry: HF/Def2TZVPP

States and conformations

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