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	hartrees
Energy at 0K	-321.783269
Energy at 298.15K	-321.789795
Nuclear repulsion energy	274.475276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3646	59.90
2	A'	3143	3107	0.92
3	A'	3106	3071	8.69
4	A'	3089	3054	12.23
5	A'	3084	3049	14.29
6	A'	1639	1621	68.40
7	A'	1625	1607	176.92
8	A'	1496	1479	46.97
9	A'	1433	1417	10.24
10	A'	1391	1375	26.97
11	A'	1309	1294	2.04
12	A'	1304	1289	61.38
13	A'	1195	1182	14.66
14	A'	1146	1133	126.13
15	A'	1060	1048	2.36
16	A'	1038	1026	1.01
17	A'	990	979	8.31
18	A'	843	834	39.61
19	A'	657	650	0.11
20	A'	511	505	0.76
21	A'	391	387	11.77
22	A"	958	947	0.06
23	A"	930	920	0.19
24	A"	818	809	20.75
25	A"	798	789	24.81
26	A"	730	722	1.59
27	A"	524	518	20.77
28	A"	447	442	98.68
29	A"	372	368	2.49
30	A"	217	215	0.79

Atom	x (Å)	y (Å)
N1	0.025	-1.868
C2	-1.117	-1.181
C3	-1.191	0.208
C4	0.000	0.933
C5	1.205	0.233
C6	1.154	-1.155
O7	0.044	2.278
H8	-2.047	-1.774
H9	-2.167	0.718
H10	2.159	0.778
H11	2.094	-1.732
H12	-0.867	2.631

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3325	2.4051	2.8004	2.4090	1.3353	4.1460	2.0741	3.3899	3.3988	2.0737	4.5862
C2	1.3325		1.3908	2.3908	2.7183	2.2714	3.6491	1.1031	2.1702	3.8168	3.2582	3.8203
C3	2.4051	1.3908		1.3940	2.3953	2.7120	2.4107	2.1593	1.1019	3.3973	3.8147	2.4448
C4	2.8004	2.3908	1.3940		1.3932	2.3855	1.3464	3.3939	2.1778	2.1640	3.3890	1.9068
C5	2.4090	2.7183	2.3953	1.3932		1.3887	2.3519	3.8212	3.4065	1.0988	2.1566	3.1691
C6	1.3353	2.2714	2.7120	2.3855	1.3887		3.6084	3.2606	3.8131	2.1784	1.1029	4.2917
O7	4.1460	3.6491	2.4107	1.3464	2.3519	3.6084		4.5604	2.7062	2.5927	4.5039	0.9769
H8	2.0741	1.1031	2.1593	3.3939	3.8212	3.2606	4.5604		2.4954	4.9195	4.1415	4.5607
H9	3.3899	2.1702	1.1019	2.1778	3.4065	3.8131	2.7062	2.4954		4.3261	4.9154	2.3129
H10	3.3988	3.8168	3.3973	2.1640	1.0988	2.1784	2.5927	4.9195	4.3261		2.5107	3.5479
H11	2.0737	3.2582	3.8147	3.3890	2.1566	1.1029	4.5039	4.1415	4.9154	2.5107		5.2729
H12	4.5862	3.8203	2.4448	1.9068	3.1691	4.2917	0.9769	4.5607	2.3129	3.5479	5.2729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.040	N1	C2	H8	116.453
N1	C6	C5	124.335	N1	C6	H11	116.212
C2	N1	C6	116.735	C2	C3	C4	118.308
C2	C3	H9	120.623	C3	C2	H8	119.507
C3	C4	C5	118.503	C3	C4	O7	123.209
C4	C3	H9	121.069	C4	C5	C6	118.078
C4	C5	H10	120.089	C4	O7	H12	109.291
C5	C4	O7	118.288	C5	C6	H11	119.452
C6	C5	H10	121.833

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.043
2	C	-0.262
3	C	1.572
4	C	-0.018
5	C	1.658
6	C	-0.330
7	O	-0.428
8	H	-0.505
9	H	-0.779
10	H	-0.624
11	H	-0.511
12	H	0.183

	x	y	z	Total
	-1.319	2.503	0.000	2.829
CHELPG
AIM
ESP

	x	y	z
x	12.345	-0.293	-0.000
y	-0.293	13.225	-0.001
z	-0.000	-0.001	6.442

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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