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	hartrees
Energy at 0K	-323.406540
Energy at 298.15K	-323.413315
HF Energy	-323.406540
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3600	81.58
2	A'	3263	3095	1.86
3	A'	3256	3089	14.94
4	A'	3229	3063	12.14
5	A'	3217	3051	16.95
6	A'	1704	1616	102.59
7	A'	1680	1594	97.91
8	A'	1557	1477	164.42
9	A'	1525	1446	27.60
10	A'	1398	1326	59.68
11	A'	1372	1301	41.59
12	A'	1341	1272	11.02
13	A'	1233	1170	157.61
14	A'	1185	1124	24.31
15	A'	1129	1071	23.32
16	A'	1084	1029	3.07
17	A'	1019	967	7.90
18	A'	879	834	9.60
19	A'	645	611	2.93
20	A'	574	545	0.68
21	A'	426	404	17.57
22	A"	1016	964	0.00
23	A"	983	933	0.34
24	A"	889	843	3.61
25	A"	798	756	63.98
26	A"	762	723	1.49
27	A"	576	546	52.18
28	A"	509	483	82.90
29	A"	425	403	0.30
30	A"	220	209	0.89

Atom	x (Å)	y (Å)
N1	-1.182	0.300
C2	0.000	0.899
C3	1.227	0.228
C4	1.194	-1.154
C5	-0.038	-1.812
C6	-1.187	-1.039
O7	0.002	2.247
H8	2.153	0.791
H9	2.121	-1.719
H10	-0.101	-2.894
H11	-2.170	-1.502
H12	-0.931	2.509

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3246	2.4100	2.7857	2.4023	1.3394	2.2787	3.3708	3.8715	3.3725	2.0556	2.2228
C2	1.3246		1.3984	2.3749	2.7110	2.2723	1.3485	2.1559	3.3694	3.7944	3.2362	1.8603
C3	2.4100	1.3984		1.3826	2.4003	2.7263	2.3615	1.0835	2.1426	3.3932	3.8123	3.1404
C4	2.7857	2.3749	1.3826		1.3964	2.3838	3.6040	2.1684	1.0857	2.1694	3.3820	4.2351
C5	2.4023	2.7110	2.4003	1.3964		1.3850	4.0594	3.4019	2.1609	1.0842	2.1547	4.4125
C6	1.3394	2.2723	2.7263	2.3838	1.3850		3.4948	3.8083	3.3773	2.1496	1.0867	3.5572
O7	2.2787	1.3485	2.3615	3.6040	4.0594	3.4948		2.5976	4.4968	5.1426	4.3332	0.9698
H8	3.3708	2.1559	1.0835	2.1684	3.4019	3.8083	2.5976		2.5099	4.3199	4.8935	3.5309
H9	3.8715	3.3694	2.1426	1.0857	2.1609	3.3773	4.4968	2.5099		2.5142	4.2967	5.2149
H10	3.3725	3.7944	3.3932	2.1694	1.0842	2.1496	5.1426	4.3199	2.5142		2.4935	5.4667
H11	2.0556	3.2362	3.8123	3.3820	2.1547	1.0867	4.3332	4.8935	4.2967	2.4935		4.1980
H12	2.2228	1.8603	3.1404	4.2351	4.4125	3.5572	0.9698	3.5309	5.2149	5.4667	4.1980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.488	N1	C2	O7	116.956
N1	C6	C5	123.708	N1	C6	H11	115.443
C2	N1	C6	117.071	C2	C3	C4	117.289
C2	C3	H8	120.065	C2	O7	H12	105.562
C3	C2	O7	118.556	C3	C4	C5	119.476
C3	C4	H9	119.987	C4	C3	H8	122.645
C4	C5	C6	117.967	C4	C5	H10	121.475
C5	C4	H9	120.537	C5	C6	H11	120.849
C6	C5	H10	120.558

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

using model chemistry: wB97X-D/6-31G*

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	-0.511
2	C	0.529
3	C	-0.219
4	C	-0.135
5	C	-0.201
6	C	0.020
7	O	-0.635
8	H	0.189
9	H	0.182
10	H	0.174
11	H	0.177
12	H	0.430

	x	y	z
x	9.725	0.079	0.000
y	0.079	11.241	0.000
z	0.000	0.000	3.320

<r²>	175.371
(<r²>)^1/2	13.243

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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