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	hartrees
Energy at 0K	-323.430281
Energy at 298.15K	-323.437076
HF Energy	-323.430281
Nuclear repulsion energy	275.955301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3681	93.14
2	A'	3259	3104	1.35
3	A'	3253	3098	12.43
4	A'	3226	3073	10.35
5	A'	3217	3064	11.51
6	A'	1692	1612	113.58
7	A'	1670	1591	104.44
8	A'	1541	1468	161.23
9	A'	1510	1438	38.97
10	A'	1384	1318	47.11
11	A'	1357	1293	49.00
12	A'	1335	1271	9.26
13	A'	1217	1159	149.90
14	A'	1175	1120	29.15
15	A'	1122	1069	24.62
16	A'	1078	1027	3.92
17	A'	1018	970	6.88
18	A'	876	835	11.79
19	A'	643	613	2.30
20	A'	573	546	0.43
21	A'	427	406	18.02
22	A"	1018	970	0.03
23	A"	984	937	0.54
24	A"	888	846	3.73
25	A"	797	760	63.84
26	A"	756	720	9.98
27	A"	561	535	28.67
28	A"	500	477	108.19
29	A"	424	404	0.58
30	A"	217	207	1.19

Atom	x (Å)	y (Å)
N1	-1.181	0.299
C2	0.000	0.899
C3	1.228	0.229
C4	1.195	-1.155
C5	-0.038	-1.814
C6	-1.189	-1.042
O7	0.001	2.250
H8	2.153	0.791
H9	2.122	-1.719
H10	-0.101	-2.896
H11	-2.171	-1.504
H12	-0.925	2.526

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3248	2.4095	2.7853	2.4023	1.3406	2.2810	3.3704	3.8706	3.3721	2.0571	2.2420
C2	1.3248		1.3987	2.3761	2.7132	2.2758	1.3504	2.1560	3.3700	3.7961	3.2388	1.8718
C3	2.4095	1.3987		1.3837	2.4024	2.7296	2.3638	1.0832	2.1430	3.3951	3.8148	3.1485
C4	2.7853	2.3761	1.3837		1.3976	2.3861	3.6074	2.1689	1.0853	2.1705	3.3840	4.2478
C5	2.4023	2.7132	2.4024	1.3976		1.3860	4.0635	3.4036	2.1617	1.0838	2.1558	4.4299
C6	1.3406	2.2758	2.7296	2.3861	1.3860		3.4997	3.8113	3.3791	2.1493	1.0860	3.5776
O7	2.2810	1.3504	2.3638	3.6074	4.0635	3.4997		2.5996	4.4995	5.1462	4.3371	0.9669
H8	3.3704	2.1560	1.0832	2.1689	3.4036	3.8113	2.5996		2.5100	4.3214	4.8957	3.5338
H9	3.8706	3.3700	2.1430	1.0853	2.1617	3.3791	4.4995	2.5100		2.5156	4.2984	5.2255
H10	3.3721	3.7961	3.3951	2.1705	1.0838	2.1493	5.1462	4.3214	2.5156		2.4939	5.4842
H11	2.0571	3.2388	3.8148	3.3840	2.1558	1.0860	4.3371	4.8957	4.2984	2.4939		4.2187
H12	2.2420	1.8718	3.1485	4.2478	4.4299	3.5776	0.9669	3.5338	5.2255	5.4842	4.2187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.413	N1	C2	O7	116.998
N1	C6	C5	123.532	N1	C6	H11	115.537
C2	N1	C6	117.264	C2	C3	C4	117.294
C2	C3	H8	120.076	C2	O7	H12	106.572
C3	C2	O7	118.588	C3	C4	C5	119.489
C3	C4	H9	119.965	C4	C3	H8	122.630
C4	C5	C6	118.008	C4	C5	H10	121.511
C5	C4	H9	120.546	C5	C6	H11	120.931
C6	C5	H10	120.481

All results from a given calculation for C₅H₅NO (2-Pyridinol)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.313
2	C	0.122
3	C	0.194
4	C	-0.308
5	C	-0.019
6	C	-0.222
7	O	-0.489
8	H	0.174
9	H	0.166
10	H	0.162
11	H	0.153
12	H	0.377

	x	y	z	Total
	0.512	-1.388	0.000	1.479
CHELPG
AIM
ESP

	x	y	z
x	10.857	0.015	0.000
y	0.015	12.407	0.000
z	0.000	0.000	5.705

<r²>	176.282
(<r²>)^1/2	13.277

All results from a given calculation for C5H5NO (2-Pyridinol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₅NO (2-Pyridinol)