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	hartrees
Energy at 0K	-321.670414
Energy at 298.15K	-321.677291
HF Energy	-321.670414
Nuclear repulsion energy	277.343818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4161	3764	104.71
2	A'	3355	3035	9.18
3	A'	3340	3021	15.64
4	A'	3322	3006	5.95
5	A'	3287	2974	32.93
6	A'	1786	1615	16.45
7	A'	1777	1607	23.68
8	A'	1653	1496	26.26
9	A'	1595	1443	133.59
10	A'	1489	1347	18.23
11	A'	1401	1267	95.58
12	A'	1332	1205	122.99
13	A'	1320	1194	59.72
14	A'	1217	1101	3.25
15	A'	1150	1041	13.07
16	A'	1125	1018	19.43
17	A'	1107	1002	7.82
18	A'	900	814	9.80
19	A'	683	617	4.39
20	A'	593	537	7.40
21	A'	431	390	12.17
22	A"	1118	1011	0.21
23	A"	1064	963	2.29
24	A"	1022	925	2.74
25	A"	912	825	37.91
26	A"	785	710	34.42
27	A"	580	524	0.38
28	A"	470	425	5.68
29	A"	299	270	112.55
30	A"	258	233	6.19

Atom	x (Å)	y (Å)
N1	-1.185	-1.142
C2	-1.168	0.173
C3	0.000	0.913
C4	1.205	0.239
C5	1.181	-1.137
C6	-0.041	-1.788
O7	0.012	2.261
H8	-2.123	0.671
H9	2.125	0.790
H10	2.093	-1.701
H11	-0.091	-2.860
H12	-0.861	2.611

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3153	2.3724	2.7604	2.3660	1.3141	3.6082	2.0412	3.8329	3.3255	2.0369	3.7676
C2	1.3153		1.3827	2.3736	2.6895	2.2617	2.3989	1.0769	3.3502	3.7611	3.2186	2.4577
C3	2.3724	1.3827		1.3801	2.3658	2.7007	1.3487	2.1367	2.1282	3.3484	3.7738	1.9043
C4	2.7604	2.3736	1.3801		1.3768	2.3788	2.3476	3.3554	1.0726	2.1339	3.3589	3.1454
C5	2.3660	2.6895	2.3658	1.3768		1.3836	3.5941	3.7661	2.1465	1.0723	2.1409	4.2686
C6	1.3141	2.2617	2.7007	2.3788	1.3836		4.0494	3.2218	3.3668	2.1353	1.0735	4.4748
O7	3.6082	2.3989	1.3487	2.3476	3.5941	4.0494		2.6624	2.5742	4.4755	5.1224	0.9405
H8	2.0412	1.0769	2.1367	3.3554	3.7661	3.2218	2.6624		4.2493	4.8373	4.0740	2.3148
H9	3.8329	3.3502	2.1282	1.0726	2.1465	3.3668	2.5742	4.2493		2.4916	4.2700	3.4971
H10	3.3255	3.7611	3.3484	2.1339	1.0723	2.1353	4.4755	4.8373	2.4916		2.4720	5.2270
H11	2.0369	3.2186	3.7738	3.3589	2.1409	1.0735	5.1224	4.0740	4.2700	2.4720		5.5253
H12	3.7676	2.4577	1.9043	3.1454	4.2686	4.4748	0.9405	2.3148	3.4971	5.2270	5.5253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.098	N1	C2	H8	116.788
N1	C6	C5	122.551	N1	C6	H11	116.751
C2	N1	C6	118.666	C2	C3	C4	118.438
C2	C3	O7	122.860	C3	C2	H8	120.115
C3	C4	C5	118.219	C3	C4	H9	119.861
C3	O7	H12	111.331	C4	C3	O7	118.702
C4	C5	C6	119.028	C4	C5	H10	120.711
C5	C4	H9	121.920	C5	C6	H11	120.698
C6	C5	H10	120.260

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.895
2	C	-1.846
3	C	2.261
4	C	0.091
5	C	-0.085
6	C	-1.070
7	O	-1.473
8	H	1.189
9	H	0.748
10	H	0.343
11	H	0.838
12	H	-0.101

	x	y	z	Total
	0.670	0.986	0.000	1.192
CHELPG
AIM
ESP

	x	y	z
x	10.812	-0.563	0.000
y	-0.563	11.913	0.000
z	0.000	0.000	6.174

<r²>	175.702
(<r²>)^1/2	13.255

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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