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	hartrees
Energy at 0K	-321.579347
Energy at 298.15K	-321.586069
Nuclear repulsion energy	273.559739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3408	32.30
2	A'	3258	3117	1.57
3	A'	3240	3100	11.90
4	A'	3219	3080	7.50
5	A'	3170	3033	28.98
6	A'	1643	1571	21.08
7	A'	1607	1538	11.92
8	A'	1533	1466	27.10
9	A'	1472	1409	79.14
10	A'	1406	1345	14.58
11	A'	1337	1279	23.05
12	A'	1289	1233	37.09
13	A'	1244	1190	9.40
14	A'	1186	1135	190.63
15	A'	1144	1094	11.40
16	A'	1079	1032	3.89
17	A'	1043	997	6.86
18	A'	842	805	8.21
19	A'	646	618	3.84
20	A'	563	538	5.48
21	A'	381	365	17.14
22	A"	1052	1006	2.06
23	A"	990	947	9.54
24	A"	962	920	3.71
25	A"	866	828	41.57
26	A"	755	723	38.66
27	A"	548	524	0.12
28	A"	442	423	0.01
29	A"	398	381	170.65
30	A"	240	229	0.07

Atom	x (Å)	y (Å)
N1	-1.212	-1.154
C2	-1.184	0.186
C3	0.000	0.924
C4	1.208	0.228
C5	1.184	-1.159
C6	-0.044	-1.817
O7	0.045	2.297
H8	-2.142	0.698
H9	2.134	0.787
H10	2.107	-1.724
H11	-0.095	-2.897
H12	-0.871	2.671

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3398	2.4053	2.7872	2.3968	1.3435	3.6727	2.0720	3.8679	3.3680	2.0706	3.8403
C2	1.3398		1.3949	2.3925	2.7233	2.3040	2.4428	1.0865	3.3713	3.8047	3.2694	2.5052
C3	2.4053	1.3949		1.3944	2.3958	2.7404	1.3741	2.1538	2.1379	3.3835	3.8220	1.9526
C4	2.7872	2.3925	1.3944		1.3870	2.3972	2.3737	3.3832	1.0809	2.1485	3.3861	3.2083
C5	2.3968	2.7233	2.3958	1.3870		1.3929	3.6389	3.8096	2.1648	1.0817	2.1586	4.3469
C6	1.3435	2.3040	2.7404	2.3972	1.3929		4.1143	3.2750	3.3935	2.1527	1.0821	4.5634
O7	3.6727	2.4428	1.3741	2.3737	3.6389	4.1143		2.7092	2.5773	4.5185	5.1961	0.9894
H8	2.0720	1.0865	2.1538	3.3832	3.8096	3.2750	2.7092		4.2764	4.8907	4.1369	2.3474
H9	3.8679	3.3713	2.1379	1.0809	2.1648	3.3935	2.5773	4.2764		2.5105	4.3057	3.5465
H10	3.3680	3.8047	3.3835	2.1485	1.0817	2.1527	4.5185	4.8907	2.5105		2.4956	5.3088
H11	2.0706	3.2694	3.8220	3.3861	2.1586	1.0821	5.1961	4.1369	4.3057	2.4956		5.6223
H12	3.8403	2.5052	1.9526	3.2083	4.3469	4.5634	0.9894	2.3474	3.5465	5.3088	5.6223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.160	N1	C2	H8	116.904
N1	C6	C5	122.285	N1	C6	H11	116.808
C2	N1	C6	118.329	C2	C3	C4	118.130
C2	C3	O7	123.817	C3	C2	H8	119.936
C3	C4	C5	118.944	C3	C4	H9	118.934
C3	O7	H12	110.354	C4	C3	O7	118.053
C4	C5	C6	119.153	C4	C5	H10	120.477
C5	C4	H9	122.122	C5	C6	H11	120.907
C6	C5	H10	120.371

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

using model chemistry: B1B95/3-21G

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	-0.536
2	C	0.023
3	C	0.236
4	C	-0.173
5	C	-0.263
6	C	0.040
7	O	-0.610
8	H	0.217
9	H	0.242
10	H	0.221
11	H	0.232
12	H	0.371

	x	y	z	Total
	0.474	1.239	0.000	1.326
CHELPG
AIM
ESP

	x	y	z
x	9.148	-0.868	0.000
y	-0.868	10.880	0.000
z	0.000	0.000	2.400

<r²>	179.250
(<r²>)^1/2	13.388

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

using model chemistry: B1B95/3-21G

States and conformations

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