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	hartrees
Energy at 0K	-323.390641
Energy at 298.15K	-323.397033
HF Energy	-323.390641
Nuclear repulsion energy	271.509236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3544	26.54
2	A'	3133	3108	9.27
3	A'	3114	3089	24.72
4	A'	3091	3066	15.05
5	A'	3037	3012	46.48
6	A'	1587	1574	9.41
7	A'	1571	1558	24.37
8	A'	1484	1472	8.74
9	A'	1436	1424	91.52
10	A'	1352	1341	26.60
11	A'	1302	1291	0.60
12	A'	1266	1255	79.05
13	A'	1199	1189	50.69
14	A'	1180	1171	102.37
15	A'	1103	1094	5.65
16	A'	1032	1024	1.45
17	A'	1001	993	7.40
18	A'	813	806	6.78
19	A'	617	612	3.68
20	A'	535	531	5.53
21	A'	383	380	12.54
22	A"	939	932	0.68
23	A"	895	888	0.59
24	A"	857	850	0.66
25	A"	787	781	26.51
26	A"	697	691	12.03
27	A"	500	496	0.27
28	A"	410	407	0.00
29	A"	392	388	121.80
30	A"	221	219	0.02

Atom	x (Å)	y (Å)
N1	-1.215	-1.167
C2	-1.194	0.177
C3	0.000	0.934
C4	1.229	0.243
C5	1.204	-1.159
C6	-0.040	-1.824
O7	0.020	2.306
H8	-2.168	0.691
H9	2.165	0.807
H10	2.136	-1.731
H11	-0.087	-2.919
H12	-0.897	2.643

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3450	2.4277	2.8220	2.4195	1.3460	3.6867	2.0879	3.9146	3.3984	2.0837	3.8238
C2	1.3450		1.4136	2.4240	2.7455	2.3101	2.4506	1.1006	3.4177	3.8384	3.2885	2.4836
C3	2.4277	1.4136		1.4103	2.4151	2.7584	1.3722	2.1812	2.1691	3.4160	3.8543	1.9300
C4	2.8220	2.4240	1.4103		1.4022	2.4252	2.3918	3.4261	1.0928	2.1726	3.4248	3.2066
C5	2.4195	2.7455	2.4151	1.4022		1.4107	3.6623	3.8459	2.1882	1.0935	2.1827	4.3444
C6	1.3460	2.3101	2.7584	2.4252	1.4107		4.1306	3.2937	3.4326	2.1781	1.0963	4.5484
O7	3.6867	2.4506	1.3722	2.3918	3.6623	4.1306		2.7194	2.6176	4.5587	5.2265	0.9768
H8	2.0879	1.1006	2.1812	3.4261	3.8459	3.2937	2.7194		4.3344	4.9384	4.1664	2.3295
H9	3.9146	3.4177	2.1691	1.0928	2.1882	3.4326	2.6176	4.3344		2.5382	4.3535	3.5708
H10	3.3984	3.8384	3.4160	2.1726	1.0935	2.1781	4.5587	4.9384	2.5382		2.5204	5.3233
H11	2.0837	3.2885	3.8543	3.4248	2.1827	1.0963	5.2265	4.1664	4.3535	2.5204		5.6210
H12	3.8238	2.4836	1.9300	3.2066	4.3444	4.5484	0.9768	2.3295	3.5708	5.3233	5.6210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.277	N1	C2	H8	116.889
N1	C6	C5	122.706	N1	C6	H11	116.739
C2	N1	C6	118.282	C2	C3	C4	118.269
C2	C3	O7	123.203	C3	C2	H8	119.834
C3	C4	C5	118.342	C3	C4	H9	119.582
C3	O7	H12	109.342	C4	C3	O7	118.528
C4	C5	C6	119.125	C4	C5	H10	120.535
C5	C4	H9	122.076	C5	C6	H11	120.556
C6	C5	H10	120.341

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

using model chemistry: BLYP/6-31G*

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	-0.378
2	C	-0.020
3	C	0.338
4	C	-0.107
5	C	-0.104
6	C	0.034
7	O	-0.602
8	H	0.102
9	H	0.122
10	H	0.109
11	H	0.114
12	H	0.392

	x	y	z	Total
	0.527	1.212	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	10.243	-0.795	0.000
y	-0.795	11.926	0.000
z	0.000	0.000	3.382

<r²>	181.370
(<r²>)^1/2	13.467

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

using model chemistry: BLYP/6-31G*

States and conformations

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