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	hartrees
Energy at 0K	-323.393784
Energy at 298.15K	-323.400216
HF Energy	-323.393784
Nuclear repulsion energy	271.400628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3541	23.31
2	A'	3134	3109	8.35
3	A'	3094	3069	21.42
4	A'	3083	3058	39.75
5	A'	3075	3051	21.46
6	A'	1591	1578	66.70
7	A'	1574	1562	124.20
8	A'	1492	1480	22.17
9	A'	1424	1413	22.34
10	A'	1360	1349	28.23
11	A'	1299	1288	14.97
12	A'	1277	1267	53.63
13	A'	1213	1203	13.66
14	A'	1176	1167	124.68
15	A'	1076	1067	5.09
16	A'	1048	1040	0.10
17	A'	972	964	14.50
18	A'	821	814	40.74
19	A'	662	657	0.11
20	A'	512	508	0.31
21	A'	394	391	9.77
22	A"	944	937	0.07
23	A"	922	914	0.02
24	A"	823	816	5.70
25	A"	787	781	28.44
26	A"	717	711	0.99
27	A"	523	519	9.90
28	A"	424	421	111.15
29	A"	379	376	4.46
30	A"	221	219	0.87

Atom	x (Å)	y (Å)
N1	0.020	-1.890
C2	-1.133	-1.194
C3	-1.206	0.211
C4	0.000	0.944
C5	1.218	0.231
C6	1.165	-1.172
O7	0.052	2.310
H8	-2.061	-1.782
H9	-2.177	0.718
H10	2.168	0.769
H11	2.099	-1.747
H12	-0.854	2.675

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3468	2.4321	2.8340	2.4354	1.3517	4.1997	2.0834	3.4095	3.4181	2.0841	4.6473
C2	1.3468		1.4071	2.4204	2.7498	2.2987	3.6995	1.0975	2.1784	3.8414	3.2795	3.8792
C3	2.4321	1.4071		1.4116	2.4245	2.7447	2.4474	2.1680	1.0951	3.4203	3.8416	2.4890
C4	2.8340	2.4204	1.4116		1.4120	2.4154	1.3666	3.4171	2.1884	2.1755	3.4131	1.9296
C5	2.4354	2.7498	2.4245	1.4120		1.4031	2.3839	3.8472	3.4298	1.0920	2.1648	3.2043
C6	1.3517	2.2987	2.7447	2.4154	1.4031		3.6549	3.2830	3.8390	2.1844	1.0971	4.3439
O7	4.1997	3.6995	2.4474	1.3666	2.3839	3.6549		4.6049	2.7391	2.6177	4.5440	0.9768
H8	2.0834	1.0975	2.1680	3.4171	3.8472	3.2830	4.6049		2.5023	4.9386	4.1600	4.6169
H9	3.4095	2.1784	1.0951	2.1884	3.4298	3.8390	2.7391	2.5023		4.3453	4.9354	2.3620
H10	3.4181	3.8414	3.4203	2.1755	1.0920	2.1844	2.6177	4.9386	4.3453		2.5168	3.5730
H11	2.0841	3.2795	3.8416	3.4131	2.1648	1.0971	4.5440	4.1600	4.9354	2.5168		5.3171
H12	4.6473	3.8792	2.4890	1.9296	3.2043	4.3439	0.9768	4.6169	2.3620	3.5730	5.3171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.040	N1	C2	H8	116.571
N1	C6	C5	124.266	N1	C6	H11	116.271
C2	N1	C6	116.826	C2	C3	C4	118.347
C2	C3	H9	120.547	C3	C2	H8	119.389
C3	C4	C5	118.331	C3	C4	O7	123.501
C4	C3	H9	121.105	C4	C5	C6	118.190
C4	C5	H10	120.101	C4	O7	H12	109.735
C5	C4	O7	118.168	C5	C6	H11	119.464
C6	C5	H10	121.709

All results from a given calculation for C₅H₅NO (4-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	-0.384
2	C	0.038
3	C	-0.161
4	C	0.354
5	C	-0.128
6	C	0.034
7	O	-0.588
8	H	0.116
9	H	0.096
10	H	0.116
11	H	0.117
12	H	0.391

	x	y	z	Total
	-1.350	2.392	0.000	2.746
CHELPG
AIM
ESP

	x	y	z
x	10.792	-0.316	0.000
y	-0.316	11.306	0.000
z	0.000	0.000	3.366

<r²>	181.886
(<r²>)^1/2	13.487

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

using model chemistry: BLYP/6-31G*

States and conformations

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