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	hartrees
Energy at 0K	-323.247402
Energy at 298.15K	-323.253833
HF Energy	-323.247402
Nuclear repulsion energy	273.397631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3653	49.76
2	A'	3130	3092	5.21
3	A'	3113	3076	13.82
4	A'	3087	3049	10.20
5	A'	3031	2994	37.45
6	A'	1592	1573	11.97
7	A'	1575	1556	22.68
8	A'	1474	1456	21.25
9	A'	1429	1412	98.68
10	A'	1328	1312	20.59
11	A'	1315	1299	1.58
12	A'	1263	1248	85.37
13	A'	1192	1178	29.54
14	A'	1165	1151	115.80
15	A'	1096	1083	7.49
16	A'	1037	1025	1.44
17	A'	1001	989	7.26
18	A'	818	808	7.48
19	A'	613	606	4.09
20	A'	536	529	5.79
21	A'	382	377	12.47
22	A"	954	942	0.50
23	A"	904	893	0.88
24	A"	865	854	2.09
25	A"	793	783	28.80
26	A"	704	696	26.66
27	A"	499	493	0.26
28	A"	407	402	0.23
29	A"	389	384	102.94
30	A"	216	213	0.15

Atom	x (Å)	y (Å)
N1	-1.209	-1.165
C2	-1.184	0.173
C3	0.000	0.924
C4	1.222	0.245
C5	1.198	-1.147
C6	-0.033	-1.809
O7	0.013	2.292
H8	-2.156	0.683
H9	2.154	0.810
H10	2.128	-1.716
H11	-0.081	-2.900
H12	-0.904	2.615

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3380	2.4139	2.8105	2.4071	1.3410	3.6670	2.0757	3.9005	3.3824	2.0704	3.7916
C2	1.3380		1.4021	2.4067	2.7228	2.2918	2.4341	1.0974	3.3984	3.8127	3.2655	2.4575
C3	2.4139	1.4021		1.3979	2.3926	2.7336	1.3680	2.1691	2.1575	3.3914	3.8258	1.9166
C4	2.8105	2.4067	1.3979		1.3922	2.4073	2.3772	3.4057	1.0902	2.1608	3.4048	3.1832
C5	2.4071	2.7228	2.3926	1.3922		1.3978	3.6374	3.8199	2.1780	1.0907	2.1702	4.3086
C6	1.3410	2.2918	2.7336	2.4073	1.3978		4.1016	3.2731	3.4124	2.1631	1.0925	4.5084
O7	3.6670	2.4341	1.3680	2.3772	3.6374	4.1016		2.7011	2.6042	4.5323	5.1937	0.9723
H8	2.0757	1.0974	2.1691	3.4057	3.8199	3.2731	2.7011		4.3119	4.9096	4.1406	2.3019
H9	3.9005	3.3984	2.1575	1.0902	2.1780	3.4124	2.6042	4.3119		2.5264	4.3316	3.5511
H10	3.3824	3.8127	3.3914	2.1608	1.0907	2.1631	4.5323	4.9096	2.5264		2.5059	5.2867
H11	2.0704	3.2655	3.8258	3.4048	2.1702	1.0925	5.1937	4.1406	4.3316	2.5059		5.5761
H12	3.7916	2.4575	1.9166	3.1832	4.3086	4.5084	0.9723	2.3019	3.5511	5.2867	5.5761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.497	N1	C2	H8	116.580
N1	C6	C5	123.008	N1	C6	H11	116.223
C2	N1	C6	117.621	C2	C3	C4	118.528
C2	C3	O7	122.965	C3	C2	H8	119.923
C3	C4	C5	118.074	C3	C4	H9	119.741
C3	O7	H12	108.789	C4	C3	O7	118.507
C4	C5	C6	119.272	C4	C5	H10	120.492
C5	C4	H9	122.185	C5	C6	H11	120.769
C6	C5	H10	120.236

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.171
2	C	-0.096
3	C	0.208
4	C	-0.150
5	C	-0.061
6	C	-0.064
7	O	-0.257
8	H	0.065
9	H	0.110
10	H	0.108
11	H	0.101
12	H	0.206

	x	y	z	Total
	0.612	1.240	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	11.374	-0.698	0.000
y	-0.698	13.087	0.000
z	0.000	0.000	5.732

<r²>	179.686
(<r²>)^1/2	13.405

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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