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	hartrees
Energy at 0K	-323.378857
Energy at 298.15K	-323.385638
HF Energy	-322.979293
Nuclear repulsion energy	276.182746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3621	84.34
2	A'	3234	3102	2.01
3	A'	3228	3097	11.49
4	A'	3202	3072	7.61
5	A'	3185	3056	13.83
6	A'	1656	1589	79.27
7	A'	1629	1563	83.70
8	A'	1516	1455	125.70
9	A'	1496	1435	41.62
10	A'	1379	1323	32.54
11	A'	1337	1283	67.60
12	A'	1324	1270	16.70
13	A'	1206	1157	144.28
14	A'	1171	1123	28.20
15	A'	1112	1066	24.34
16	A'	1066	1022	3.61
17	A'	1009	968	7.12
18	A'	862	827	12.71
19	A'	640	614	2.79
20	A'	567	544	0.58
21	A'	421	403	16.25
22	A"	1006	965	0.01
23	A"	984	944	0.52
24	A"	887	851	1.57
25	A"	799	767	57.79
26	A"	760	729	4.85
27	A"	562	539	21.69
28	A"	500	480	90.15
29	A"	424	407	0.24
30	A"	217	208	0.82

Atom	x (Å)	y (Å)
N1	-1.180	0.298
C2	0.000	0.900
C3	1.224	0.227
C4	1.192	-1.154
C5	-0.038	-1.813
C6	-1.188	-1.042
O7	0.006	2.252
H8	2.147	0.786
H9	2.115	-1.716
H10	-0.100	-2.890
H11	-2.165	-1.507
H12	-0.924	2.517

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3253	2.4056	2.7808	2.3997	1.3400	2.2862	3.3627	3.8613	3.3655	2.0555	2.2337
C2	1.3253		1.3972	2.3750	2.7135	2.2771	1.3516	2.1499	3.3639	3.7914	3.2374	1.8617
C3	2.4056	1.3972		1.3816	2.3991	2.7259	2.3631	1.0784	2.1373	3.3865	3.8071	3.1395
C4	2.7808	2.3750	1.3816		1.3951	2.3820	3.6065	2.1623	1.0805	2.1633	3.3751	4.2366
C5	2.3997	2.7135	2.3991	1.3951		1.3840	4.0651	3.3951	2.1548	1.0786	2.1489	4.4191
C6	1.3400	2.2771	2.7259	2.3820	1.3840		3.5040	3.8029	3.3703	2.1441	1.0819	3.5686
O7	2.2862	1.3516	2.3631	3.6065	4.0651	3.5040		2.5948	4.4934	5.1428	4.3405	0.9669
H8	3.3627	2.1499	1.0784	2.1623	3.3951	3.8029	2.5948		2.5019	4.3077	4.8834	3.5250
H9	3.8613	3.3639	2.1373	1.0805	2.1548	3.3703	4.4934	2.5019		2.5060	4.2847	5.2102
H10	3.3655	3.7914	3.3865	2.1633	1.0786	2.1441	5.1428	4.3077	2.5060		2.4858	5.4688
H11	2.0555	3.2374	3.8071	3.3751	2.1489	1.0819	4.3405	4.8834	4.2847	2.4858		4.2101
H12	2.2337	1.8617	3.1395	4.2366	4.4191	3.5686	0.9669	3.5250	5.2102	5.4688	4.2101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.144	N1	C2	O7	117.306
N1	C6	C5	123.505	N1	C6	H11	115.732
C2	N1	C6	117.378	C2	C3	C4	117.443
C2	C3	H8	120.002	C2	O7	H12	105.625
C3	C2	O7	118.550	C3	C4	C5	119.539
C3	C4	H9	119.976	C4	C3	H8	122.554
C4	C5	C6	117.991	C4	C5	H10	121.450
C5	C4	H9	120.485	C5	C6	H11	120.763
C6	C5	H10	120.559

All results from a given calculation for C₅H₅NO (2-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	-0.231
2	C	0.251
3	C	-0.180
4	C	-0.118
5	C	-0.144
6	C	-0.069
7	O	-0.307
8	H	0.153
9	H	0.137
10	H	0.144
11	H	0.138
12	H	0.226

	x	y	z
x	10.688	0.057	0.000
y	0.057	12.348	0.000
z	0.000	0.000	5.043

<r²>	176.006
(<r²>)^1/2	13.267

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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