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	hartrees
Energy at 0K	-319.751293
Energy at 298.15K	-319.758324
Nuclear repulsion energy	275.701917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3539	64.13
2	A'	3410	3088	3.38
3	A'	3396	3076	15.92
4	A'	3378	3060	4.10
5	A'	3354	3037	25.25
6	A'	1770	1603	22.16
7	A'	1742	1578	9.16
8	A'	1660	1504	26.63
9	A'	1587	1437	87.34
10	A'	1515	1372	11.27
11	A'	1412	1279	31.16
12	A'	1342	1215	8.92
13	A'	1301	1179	221.13
14	A'	1224	1108	9.46
15	A'	1189	1077	42.09
16	A'	1148	1039	7.56
17	A'	1132	1025	8.10
18	A'	903	818	10.58
19	A'	710	643	5.47
20	A'	610	553	7.99
21	A'	421	381	19.08
22	A"	1198	1085	1.53
23	A"	1124	1018	14.31
24	A"	1088	986	2.73
25	A"	966	875	54.09
26	A"	829	751	44.42
27	A"	612	554	0.91
28	A"	496	450	4.83
29	A"	308	279	192.83
30	A"	272	246	11.99

Atom	x (Å)	y (Å)
N1	-1.196	-1.137
C2	-1.178	0.191
C3	0.000	0.912
C4	1.198	0.220
C5	1.172	-1.158
C6	-0.051	-1.808
O7	0.048	2.283
H8	-2.125	0.692
H9	2.115	0.771
H10	2.083	-1.721
H11	-0.111	-2.876
H12	-0.824	2.695

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3282	2.3728	2.7523	2.3687	1.3273	3.6395	2.0518	3.8216	3.3308	2.0491	3.8502
C2	1.3282		1.3809	2.3759	2.7097	2.2945	2.4248	1.0722	3.3432	3.7796	3.2465	2.5290
C3	2.3728	1.3809		1.3834	2.3791	2.7205	1.3718	2.1368	2.1196	3.3570	3.7893	1.9642
C4	2.7523	2.3759	1.3834		1.3786	2.3819	2.3617	3.3569	1.0695	2.1330	3.3614	3.1959
C5	2.3687	2.7097	2.3791	1.3786		1.3852	3.6202	3.7814	2.1471	1.0703	2.1442	4.3397
C6	1.3273	2.2945	2.7205	2.3819	1.3852		4.0922	3.2487	3.3678	2.1358	1.0693	4.5688
O7	3.6395	2.4248	1.3718	2.3617	3.6202	4.0922		2.6936	2.5608	4.4910	5.1611	0.9647
H8	2.0518	1.0722	2.1368	3.3569	3.7814	3.2487	2.6936		4.2411	4.8511	4.0970	2.3884
H9	3.8216	3.3432	2.1196	1.0695	2.1471	3.3678	2.5608	4.2411		2.4916	4.2725	3.5128
H10	3.3308	3.7796	3.3570	2.1330	1.0703	2.1358	4.4910	4.8511	2.4916		2.4800	5.2866
H11	2.0491	3.2465	3.7893	3.3614	2.1442	1.0693	5.1611	4.0970	4.2725	2.4800		5.6160
H12	3.8502	2.5290	1.9642	3.1959	4.3397	4.5688	0.9647	2.3884	3.5128	5.2866	5.6160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	122.284	N1	C2	H8	117.074
N1	C6	C5	121.666	N1	C6	H11	117.115
C2	N1	C6	119.556	C2	C3	C4	118.513
C2	C3	O7	123.493	C3	C2	H8	120.642
C3	C4	C5	118.937	C3	C4	H9	119.000
C3	O7	H12	113.269	C4	C3	O7	117.994
C4	C5	C6	119.045	C4	C5	H10	120.624
C5	C4	H9	122.063	C5	C6	H11	121.220
C6	C5	H10	120.331

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

using model chemistry: HF/3-21G

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	-0.660
2	C	0.083
3	C	0.294
4	C	-0.191
5	C	-0.322
6	C	0.108
7	O	-0.744
8	H	0.247
9	H	0.278
10	H	0.254
11	H	0.256
12	H	0.398

	x	y	z	Total
	0.529	0.834	0.000	0.987
CHELPG
AIM
ESP

	x	y	z
x	8.695	-0.768	0.000
y	-0.768	9.940	0.000
z	0.000	0.000	2.253

<r²>	177.695
(<r²>)^1/2	13.330

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

using model chemistry: HF/3-21G

States and conformations

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