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	hartrees
Energy at 0K	-323.455936
Energy at 298.15K	-323.462517
Nuclear repulsion energy	275.435943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3705	64.36
2	A'	3218	3090	5.87
3	A'	3203	3075	13.28
4	A'	3176	3049	11.21
5	A'	3123	2998	37.62
6	A'	1662	1595	18.99
7	A'	1648	1582	20.49
8	A'	1529	1468	32.52
9	A'	1480	1421	118.31
10	A'	1365	1310	28.17
11	A'	1341	1287	3.51
12	A'	1313	1260	102.71
13	A'	1233	1183	32.56
14	A'	1199	1151	97.22
15	A'	1127	1082	10.29
16	A'	1069	1026	1.10
17	A'	1026	985	6.89
18	A'	845	811	7.24
19	A'	627	602	3.80
20	A'	548	526	5.58
21	A'	390	375	14.20
22	A"	990	950	0.27
23	A"	938	900	1.08
24	A"	900	864	2.59
25	A"	820	787	36.49
26	A"	724	695	26.25
27	A"	521	500	0.17
28	A"	420	403	3.47
29	A"	371	357	120.22
30	A"	229	220	0.18

Atom	x (Å)	y (Å)
N1	-1.199	-1.156
C2	-1.174	0.171
C3	0.000	0.920
C4	1.213	0.244
C5	1.190	-1.139
C6	-0.034	-1.796
O7	0.011	2.274
H8	-2.139	0.677
H9	2.138	0.806
H10	2.113	-1.705
H11	-0.081	-2.880
H12	-0.894	2.595

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3265	2.3971	2.7885	2.3883	1.3290	3.6370	2.0599	3.8707	3.3563	2.0547	3.7633
C2	1.3265		1.3932	2.3887	2.7025	2.2735	2.4147	1.0894	3.3729	3.7843	3.2406	2.4408
C3	2.3971	1.3932		1.3889	2.3782	2.7169	1.3541	2.1526	2.1411	3.3696	3.8011	1.8989
C4	2.7885	2.3887	1.3889		1.3833	2.3916	2.3595	3.3799	1.0823	2.1465	3.3816	3.1575
C5	2.3883	2.7025	2.3782	1.3833		1.3893	3.6111	3.7917	2.1641	1.0825	2.1554	4.2765
C6	1.3290	2.2735	2.7169	2.3916	1.3893		4.0710	3.2477	3.3901	2.1487	1.0846	4.4751
O7	3.6370	2.4147	1.3541	2.3595	3.6111	4.0710		2.6782	2.5846	4.5001	5.1552	0.9606
H8	2.0599	1.0894	2.1526	3.3799	3.7917	3.2477	2.6782		4.2788	4.8732	4.1094	2.2865
H9	3.8707	3.3729	2.1411	1.0823	2.1641	3.3901	2.5846	4.2788		2.5112	4.3027	3.5209
H10	3.3563	3.7843	3.3696	2.1465	1.0825	2.1487	4.5001	4.8732	2.5112		2.4886	5.2472
H11	2.0547	3.2406	3.8011	3.3816	2.1554	1.0846	5.1552	4.1094	4.3027	2.4886		5.5353
H12	3.7633	2.4408	1.8989	3.1575	4.2765	4.4751	0.9606	2.2865	3.5209	5.2472	5.5353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.598	N1	C2	H8	116.662
N1	C6	C5	122.933	N1	C6	H11	116.347
C2	N1	C6	117.780	C2	C3	C4	118.314
C2	C3	O7	123.018	C3	C2	H8	119.741
C3	C4	C5	118.159	C3	C4	H9	119.577
C3	O7	H12	109.053	C4	C3	O7	118.668
C4	C5	C6	119.216	C4	C5	H10	120.541
C5	C4	H9	122.264	C5	C6	H11	120.720
C6	C5	H10	120.243

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

using model chemistry: B1B95/6-311G**

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	-0.303
2	C	0.021
3	C	0.069
4	C	-0.010
5	C	-0.202
6	C	0.054
7	O	-0.360
8	H	0.113
9	H	0.127
10	H	0.114
11	H	0.122
12	H	0.256

	x	y	z	Total
	0.545	1.159	0.000	1.281
CHELPG
AIM
ESP

	x	y	z
x	10.240	-0.724	0.000
y	-0.724	11.672	0.000
z	0.000	0.000	4.235

<r²>	177.060
(<r²>)^1/2	13.306

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

using model chemistry: B1B95/6-311G**

States and conformations

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