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	hartrees
Energy at 0K	-56.972551
Energy at 298.15K	-56.979260
Nuclear repulsion energy	139.041796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3571	69.56
2	A'	3263	3124	3.03
3	A'	3251	3113	23.62
4	A'	3219	3082	25.37
5	A'	3211	3074	5.37
6	A'	1663	1592	87.62
7	A'	1636	1566	68.92
8	A'	1502	1438	143.77
9	A'	1478	1415	7.64
10	A'	1374	1316	43.20
11	A'	1342	1285	6.49
12	A'	1319	1263	37.58
13	A'	1179	1129	123.50
14	A'	1167	1118	87.90
15	A'	1101	1055	42.56
16	A'	1060	1015	7.53
17	A'	986	944	6.13
18	A'	846	810	19.72
19	A'	619	593	1.91
20	A'	547	524	0.14
21	A'	394	378	23.38
22	A"	1058	1013	0.14
23	A"	1013	969	0.35
24	A"	932	892	0.28
25	A"	825	790	89.68
26	A"	761	729	4.16
27	A"	562	538	88.86
28	A"	513	491	110.55
29	A"	421	403	0.52
30	A"	217	208	0.64

Atom	x (Å)	y (Å)
N1	-1.200	0.296
C2	0.000	0.913
C3	1.252	0.237
C4	1.219	-1.175
C5	-0.035	-1.851
C6	-1.214	-1.066
O7	-0.005	2.296
H8	2.179	0.808
H9	2.153	-1.741
H10	-0.095	-2.938
H11	-2.202	-1.532
H12	-0.934	2.614

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3494	2.4535	2.8314	2.4430	1.3622	2.3303	3.4177	3.9233	3.4183	2.0848	2.3331
C2	1.3494		1.4232	2.4175	2.7638	2.3215	1.3836	2.1814	3.4170	3.8523	3.2905	1.9408
C3	2.4535	1.4232		1.4122	2.4525	2.7895	2.4128	1.0882	2.1730	3.4492	3.8814	3.2298
C4	2.8314	2.4175	1.4122		1.4241	2.4355	3.6807	2.2029	1.0919	2.1989	3.4400	4.3579
C5	2.4430	2.7638	2.4525	1.4241		1.4168	4.1473	3.4594	2.1901	1.0892	2.1912	4.5545
C6	1.3622	2.3215	2.7895	2.4355	1.4168		3.5733	3.8760	3.4339	2.1815	1.0927	3.6906
O7	2.3303	1.3836	2.4128	3.6807	4.1473	3.5733		2.6426	4.5775	5.2355	4.4144	0.9822
H8	3.4177	2.1814	1.0882	2.2029	3.4594	3.8760	2.6426		2.5488	4.3821	4.9669	3.5989
H9	3.9233	3.4170	2.1730	1.0919	2.1901	3.4339	4.5775	2.5488		2.5466	4.3603	5.3379
H10	3.4183	3.8523	3.4492	2.1989	1.0892	2.1815	5.2355	4.3821	2.5466		2.5339	5.6155
H11	2.0848	3.2905	3.8814	3.4400	2.1912	1.0927	4.4144	4.9669	4.3603	2.5339		4.3357
H12	2.3331	1.9408	3.2298	4.3579	4.5545	3.6906	0.9822	3.5989	5.3379	5.6155	4.3357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.458	N1	C2	O7	117.000
N1	C6	C5	123.056	N1	C6	H11	115.823
C2	N1	C6	117.771	C2	C3	C4	116.994
C2	C3	H8	120.002	C2	O7	H12	109.058
C3	C2	O7	118.542	C3	C4	C5	119.690
C3	C4	H9	119.856	C4	C3	H8	123.004
C4	C5	C6	118.031	C4	C5	H10	121.496
C5	C4	H9	120.454	C5	C6	H11	121.120
C6	C5	H10	120.473

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

using model chemistry: B1B95/CEP-31G

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	0.335
2	C	-0.522
3	C	0.032
4	C	-0.512
5	C	0.029
6	C	-0.568
7	O	-0.317
8	H	0.316
9	H	0.278
10	H	0.300
11	H	0.242
12	H	0.386

	x	y	z	Total
	0.526	-1.877	0.000	1.949
CHELPG
AIM
ESP

	x	y	z
x	9.881	-0.038	0.000
y	-0.038	11.622	0.000
z	0.000	0.000	3.894

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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