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	hartrees
Energy at 0K	-321.767370
Energy at 298.15K	-321.773918
Nuclear repulsion energy	275.544082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3647	53.64
2	A'	3145	3095	0.88
3	A'	3102	3053	8.24
4	A'	3083	3033	14.07
5	A'	3077	3028	17.22
6	A'	1640	1614	104.23
7	A'	1624	1598	126.74
8	A'	1510	1486	38.44
9	A'	1437	1414	15.83
10	A'	1393	1370	29.41
11	A'	1332	1311	12.93
12	A'	1318	1297	40.20
13	A'	1208	1189	9.96
14	A'	1155	1137	134.94
15	A'	1068	1051	3.03
16	A'	1044	1028	0.49
17	A'	991	975	10.36
18	A'	847	833	37.68
19	A'	659	648	0.17
20	A'	511	503	1.57
21	A'	395	389	11.36
22	A"	957	942	0.15
23	A"	937	922	0.22
24	A"	832	818	10.83
25	A"	804	791	27.24
26	A"	742	730	0.00
27	A"	531	523	7.22
28	A"	461	454	107.77
29	A"	376	370	2.72
30	A"	221	217	0.49

Atom	x (Å)	y (Å)
N1	0.027	-1.863
C2	-1.111	-1.177
C3	-1.185	0.206
C4	0.000	0.933
C5	1.200	0.232
C6	1.150	-1.149
O7	0.039	2.270
H8	-2.037	-1.766
H9	-2.156	0.714
H10	2.148	0.777
H11	2.087	-1.722
H12	-0.873	2.610

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3284	2.3978	2.7963	2.4021	1.3313	4.1336	2.0659	3.3778	3.3868	2.0653	4.5631
C2	1.3284		1.3845	2.3839	2.7065	2.2607	3.6335	1.0982	2.1608	3.7991	3.2436	3.7941
C3	2.3978	1.3845		1.3900	2.3851	2.6995	2.3999	2.1485	1.0964	3.3813	3.7973	2.4242
C4	2.7963	2.3839	1.3900		1.3896	2.3784	1.3379	3.3815	2.1672	2.1536	3.3765	1.8909
C5	2.4021	2.7065	2.3851	1.3896		1.3825	2.3451	3.8045	3.3908	1.0929	2.1458	3.1546
C6	1.3313	2.2607	2.6995	2.3784	1.3825		3.5951	3.2462	3.7952	2.1690	1.0980	4.2690
O7	4.1336	3.6335	2.3999	1.3379	2.3451	3.5951		4.5392	2.6910	2.5839	4.4862	0.9739
H8	2.0659	1.0982	2.1485	3.3815	3.8045	3.2462	4.5392		2.4835	4.8970	4.1242	4.5284
H9	3.3778	2.1608	1.0964	2.1672	3.3908	3.7952	2.6910	2.4835		4.3046	4.8927	2.2890
H10	3.3868	3.7991	3.3813	2.1536	1.0929	2.1690	2.5839	4.8970	4.3046		2.4989	3.5339
H11	2.0653	3.2436	3.7973	3.3765	2.1458	1.0980	4.4862	4.1242	4.8927	2.4989		5.2464
H12	4.5631	3.7941	2.4242	1.8909	3.1546	4.2690	0.9739	4.5284	2.2890	3.5339	5.2464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.206	N1	C2	H8	116.392
N1	C6	C5	124.531	N1	C6	H11	116.127
C2	N1	C6	116.417	C2	C3	C4	118.454
C2	C3	H9	120.702	C3	C2	H8	119.402
C3	C4	C5	118.208	C3	C4	O7	123.218
C4	C3	H9	120.844	C4	C5	C6	118.184
C4	C5	H10	119.873	C4	O7	H12	108.738
C5	C4	O7	118.575	C5	C6	H11	119.343
C6	C5	H10	121.943

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.199
2	C	-0.056
3	C	-0.283
4	C	0.373
5	C	-0.219
6	C	-0.064
7	O	-0.400
8	H	0.135
9	H	0.116
10	H	0.138
11	H	0.136
12	H	0.323

	x	y	z	Total
	-1.309	2.540	0.000	2.858
CHELPG
AIM
ESP

	x	y	z
x	10.884	-0.311	0.000
y	-0.311	11.316	0.000
z	0.000	0.000	4.122

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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