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	hartrees
Energy at 0K	-323.363138
Energy at 298.15K	-323.369741
HF Energy	-322.962680
Nuclear repulsion energy	274.733679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3668	66.97
2	A'	3223	3092	5.58
3	A'	3209	3078	12.29
4	A'	3187	3057	8.24
5	A'	3139	3012	30.73
6	A'	1642	1575	13.60
7	A'	1628	1562	25.48
8	A'	1525	1463	20.86
9	A'	1475	1415	104.03
10	A'	1380	1324	18.60
11	A'	1333	1278	1.66
12	A'	1300	1248	102.05
13	A'	1229	1179	44.13
14	A'	1200	1152	97.36
15	A'	1130	1084	7.64
16	A'	1064	1021	1.58
17	A'	1037	995	7.75
18	A'	841	807	7.94
19	A'	634	608	4.37
20	A'	553	530	5.96
21	A'	396	380	12.56
22	A"	996	956	0.31
23	A"	947	909	1.33
24	A"	909	872	2.47
25	A"	826	792	32.87
26	A"	728	698	26.40
27	A"	523	502	0.21
28	A"	425	408	4.60
29	A"	357	343	106.53
30	A"	230	221	0.24

Atom	x (Å)	y (Å)
N1	-1.204	-1.159
C2	-1.178	0.173
C3	0.000	0.919
C4	1.215	0.244
C5	1.192	-1.142
C6	-0.034	-1.801
O7	0.014	2.282
H8	-2.138	0.680
H9	2.138	0.803
H10	2.112	-1.706
H11	-0.079	-2.881
H12	-0.893	2.604

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3323	2.4018	2.7960	2.3953	1.3344	3.6499	2.0625	3.8757	3.3609	2.0570	3.7755
C2	1.3323		1.3942	2.3936	2.7096	2.2814	2.4222	1.0859	3.3755	3.7888	3.2460	2.4473
C3	2.4018	1.3942		1.3901	2.3809	2.7206	1.3622	2.1515	2.1416	3.3698	3.8017	1.9063
C4	2.7960	2.3936	1.3901		1.3859	2.3960	2.3650	3.3812	1.0799	2.1466	3.3827	3.1640
C5	2.3953	2.7096	2.3809	1.3859		1.3914	3.6201	3.7954	2.1636	1.0799	2.1543	4.2864
C6	1.3344	2.2814	2.7206	2.3960	1.3914		4.0829	3.2530	3.3915	2.1483	1.0814	4.4877
O7	3.6499	2.4222	1.3622	2.3650	3.6201	4.0829		2.6832	2.5877	4.5059	5.1639	0.9628
H8	2.0625	1.0859	2.1515	3.3812	3.7954	3.2530	2.6832		4.2784	4.8743	4.1135	2.2918
H9	3.8757	3.3755	2.1416	1.0799	2.1636	3.3915	2.5877	4.2784		2.5098	4.3008	3.5256
H10	3.3609	3.7888	3.3698	2.1466	1.0799	2.1483	4.5059	4.8743	2.5098		2.4868	5.2541
H11	2.0570	3.2460	3.8017	3.3827	2.1543	1.0814	5.1639	4.1135	4.3008	2.4868		5.5452
H12	3.7755	2.4473	1.9063	3.1640	4.2864	4.4877	0.9628	2.2918	3.5256	5.2541	5.5452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.488	N1	C2	H8	116.691
N1	C6	C5	122.967	N1	C6	H11	116.354
C2	N1	C6	117.637	C2	C3	C4	118.557
C2	C3	O7	122.976	C3	C2	H8	119.821
C3	C4	C5	118.110	C3	C4	H9	119.713
C3	O7	H12	108.937	C4	C3	O7	118.467
C4	C5	C6	119.241	C4	C5	H10	120.535
C5	C4	H9	122.177	C5	C6	H11	120.679
C6	C5	H10	120.224

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

using model chemistry: B2PLYP/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	-0.174
2	C	-0.165
3	C	0.238
4	C	-0.165
5	C	-0.103
6	C	-0.093
7	O	-0.312
8	H	0.125
9	H	0.143
10	H	0.146
11	H	0.137
12	H	0.223

	x	y	z
x	10.753	-0.679	0.000
y	-0.679	12.213	0.000
z	0.000	0.000	5.064

<r²>	178.197
(<r²>)^1/2	13.349

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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