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	hartrees
Energy at 0K	-319.768150
Energy at 298.15K	-319.775380
Nuclear repulsion energy	277.102058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3893	3526	104.50
2	A'	3425	3101	0.27
3	A'	3407	3085	13.23
4	A'	3382	3063	16.00
5	A'	3372	3053	3.09
6	A'	1774	1607	107.39
7	A'	1747	1582	93.74
8	A'	1653	1497	139.71
9	A'	1626	1472	30.63
10	A'	1507	1365	6.98
11	A'	1438	1302	45.52
12	A'	1341	1214	68.08
13	A'	1303	1180	140.72
14	A'	1228	1112	14.91
15	A'	1191	1079	108.50
16	A'	1131	1024	7.88
17	A'	1090	987	10.00
18	A'	922	835	20.52
19	A'	713	645	4.59
20	A'	621	563	0.89
21	A'	437	396	20.71
22	A"	1199	1086	2.22
23	A"	1161	1051	1.67
24	A"	1041	943	11.21
25	A"	927	839	118.84
26	A"	872	790	7.67
27	A"	619	560	7.21
28	A"	516	468	186.56
29	A"	486	440	15.43
30	A"	259	235	0.77

Atom	x (Å)	y (Å)
N1	-1.159	0.285
C2	0.000	0.899
C3	1.215	0.224
C4	1.181	-1.149
C5	-0.045	-1.813
C6	-1.188	-1.051
O7	0.007	2.257
H8	2.127	0.781
H9	2.096	-1.706
H10	-0.097	-2.881
H11	-2.157	-1.504
H12	-0.898	2.596

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3111	2.3749	2.7443	2.3756	1.3370	2.2902	3.3224	3.8158	3.3394	2.0494	2.3255
C2	1.3111		1.3900	2.3638	2.7120	2.2837	1.3576	2.1298	3.3438	3.7810	3.2295	1.9203
C3	2.3749	1.3900		1.3735	2.3954	2.7212	2.3641	1.0677	2.1221	3.3713	3.7900	3.1769
C4	2.7443	2.3638	1.3735		1.3941	2.3714	3.6018	2.1489	1.0715	2.1529	3.3574	4.2833
C5	2.3756	2.7120	2.3954	1.3941		1.3739	4.0696	3.3826	2.1432	1.0694	2.1352	4.4908
C6	1.3370	2.2837	2.7212	2.3714	1.3739		3.5172	3.7876	3.3489	2.1301	1.0698	3.6591
O7	2.2902	1.3576	2.3641	3.6018	4.0696	3.5172		2.5823	4.4797	5.1384	4.3392	0.9670
H8	3.3224	2.1298	1.0677	2.1489	3.3826	3.7876	2.5823		2.4877	4.2843	4.8554	3.5274
H9	3.8158	3.3438	2.1221	1.0715	2.1432	3.3489	4.4797	2.4877		2.4879	4.2582	5.2419
H10	3.3394	3.7810	3.3713	2.1529	1.0694	2.1301	5.1384	4.2843	2.4879		2.4778	5.5353
H11	2.0494	3.2295	3.7900	3.3574	2.1352	1.0698	4.3392	4.8554	4.2582	2.4778		4.2895
H12	2.3255	1.9203	3.1769	4.2833	4.4908	3.6591	0.9670	3.5274	5.2419	5.5353	4.2895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.073	N1	C2	O7	118.206
N1	C6	C5	122.390	N1	C6	H11	116.312
C2	N1	C6	119.165	C2	C3	C4	117.596
C2	C3	H8	119.547	C2	O7	H12	110.262
C3	C2	O7	118.721	C3	C4	C5	119.880
C3	C4	H9	119.941	C4	C3	H8	122.857
C4	C5	C6	117.895	C4	C5	H10	121.270
C5	C4	H9	120.179	C5	C6	H11	121.298
C6	C5	H10	120.835

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

using model chemistry: HF/3-21G

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	-0.777
2	C	0.775
3	C	-0.333
4	C	-0.160
5	C	-0.359
6	C	0.141
7	O	-0.731
8	H	0.269
9	H	0.260
10	H	0.247
11	H	0.260
12	H	0.409

	x	y	z	Total
	0.311	-1.652	0.000	1.681
CHELPG
AIM
ESP

	x	y	z
x	8.672	0.082	0.000
y	0.082	9.905	0.000
z	0.000	0.000	2.191

<r²>	175.571
(<r²>)^1/2	13.250

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

using model chemistry: HF/3-21G

States and conformations

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