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	hartrees
Energy at 0K	-323.531905
Energy at 298.15K	-323.538494
Nuclear repulsion energy	273.522436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3680	61.45
2	A'	3220	3104	3.73
3	A'	3186	3072	14.23
4	A'	3175	3061	23.01
5	A'	3168	3054	13.77
6	A'	1646	1587	104.11
7	A'	1632	1574	141.06
8	A'	1533	1478	40.14
9	A'	1461	1408	19.90
10	A'	1380	1331	19.82
11	A'	1325	1278	18.69
12	A'	1310	1263	71.82
13	A'	1241	1197	24.15
14	A'	1184	1142	126.02
15	A'	1104	1065	5.42
16	A'	1077	1039	0.79
17	A'	1008	972	13.56
18	A'	848	817	43.52
19	A'	679	655	0.08
20	A'	527	508	0.16
21	A'	408	393	11.37
22	A"	997	961	0.04
23	A"	965	931	0.06
24	A"	852	821	10.12
25	A"	823	794	44.72
26	A"	739	713	0.00
27	A"	540	520	21.59
28	A"	400	386	23.21
29	A"	387	373	97.52
30	A"	226	218	0.68

Atom	x (Å)	y (Å)
N1	0.020	-1.879
C2	-1.124	-1.184
C3	-1.197	0.210
C4	0.000	0.933
C5	1.208	0.230
C6	1.156	-1.162
O7	0.052	2.294
H8	-2.042	-1.769
H9	-2.161	0.712
H10	2.152	0.763
H11	2.080	-1.735
H12	-0.842	2.664

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3388	2.4175	2.8122	2.4200	1.3427	4.1731	2.0646	3.3870	3.3949	2.0654	4.6233
C2	1.3388		1.3961	2.3975	2.7275	2.2802	3.6720	1.0881	2.1613	3.8116	3.2519	3.8581
C3	2.4175	1.3961		1.3984	2.4050	2.7236	2.4297	2.1522	1.0873	3.3946	3.8112	2.4790
C4	2.8122	2.3975	1.3984		1.3982	2.3933	1.3618	3.3872	2.1726	2.1592	3.3838	1.9240
C5	2.4200	2.7275	2.4050	1.3982		1.3930	2.3663	3.8153	3.4038	1.0845	2.1498	3.1821
C6	1.3427	2.2802	2.7236	2.3933	1.3930		3.6285	3.2545	3.8101	2.1680	1.0878	4.3160
O7	4.1731	3.6720	2.4297	1.3618	2.3663	3.6285		4.5713	2.7206	2.5994	4.5112	0.9671
H8	2.0646	1.0881	2.1522	3.3872	3.8153	3.2545	4.5713		2.4845	4.8993	4.1222	4.5925
H9	3.3870	2.1613	1.0873	2.1726	3.4038	3.8101	2.7206	2.4845		4.3141	4.8972	2.3556
H10	3.3949	3.8116	3.3946	2.1592	1.0845	2.1680	2.5994	4.8993	4.3141		2.4991	3.5465
H11	2.0654	3.2519	3.8112	3.3838	2.1498	1.0878	4.5112	4.1222	4.8972	2.4991		5.2809
H12	4.6233	3.8581	2.4790	1.9240	3.1821	4.3160	0.9671	4.5925	2.3556	3.5465	5.2809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.229	N1	C2	H8	116.206
N1	C6	C5	124.400	N1	C6	H11	115.978
C2	N1	C6	116.501	C2	C3	C4	118.172
C2	C3	H9	120.478	C3	C2	H8	119.565
C3	C4	C5	118.630	C3	C4	O7	123.338
C4	C3	H9	121.351	C4	C5	C6	118.069
C4	C5	H10	120.324	C4	O7	H12	110.259
C5	C4	O7	118.032	C5	C6	H11	119.622
C6	C5	H10	121.607

All results from a given calculation for C₅H₅NO (4-Pyridinol)

using model chemistry: B3LYP/6-31+G**

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	-0.189
2	C	-0.360
3	C	0.408
4	C	-0.385
5	C	0.510
6	C	-0.335
7	O	-0.520
8	H	0.129
9	H	0.116
10	H	0.140
11	H	0.130
12	H	0.355

	x	y	z	Total
	-1.432	2.376	0.000	2.774
CHELPG
AIM
ESP

	x	y	z
x	11.477	-0.217	0.000
y	-0.217	12.317	0.000
z	0.000	0.000	5.807

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (4-Pyridinol)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₅NO (4-Pyridinol)