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	hartrees
Energy at 0K	-323.522622
Energy at 298.15K	-323.529449
HF Energy	-323.522622
Nuclear repulsion energy	277.129581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3676	84.60
2	A'	3239	3097	1.72
3	A'	3234	3092	11.22
4	A'	3207	3066	8.47
5	A'	3192	3052	13.74
6	A'	1686	1612	99.22
7	A'	1662	1589	100.19
8	A'	1539	1471	148.83
9	A'	1511	1445	42.73
10	A'	1385	1324	37.35
11	A'	1355	1295	61.17
12	A'	1318	1260	16.35
13	A'	1216	1163	142.08
14	A'	1172	1121	32.03
15	A'	1122	1073	24.91
16	A'	1078	1030	3.53
17	A'	1018	973	7.54
18	A'	876	837	10.58
19	A'	645	616	2.77
20	A'	574	548	0.58
21	A'	427	408	16.66
22	A"	1024	979	0.08
23	A"	991	947	0.40
24	A"	891	852	4.79
25	A"	805	769	46.70
26	A"	764	730	16.64
27	A"	570	545	26.31
28	A"	507	485	88.52
29	A"	426	407	0.34
30	A"	217	208	1.06

Atom	x (Å)	y (Å)
N1	-1.176	0.298
C2	0.000	0.895
C3	1.221	0.226
C4	1.189	-1.149
C5	-0.037	-1.804
C6	-1.181	-1.037
O7	0.001	2.241
H8	2.144	0.786
H9	2.112	-1.712
H10	-0.100	-2.882
H11	-2.160	-1.500
H12	-0.926	2.504

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3191	2.3987	2.7728	2.3914	1.3347	2.2722	3.3562	3.8541	3.3574	2.0494	2.2202
C2	1.3191		1.3924	2.3649	2.6998	2.2643	1.3463	2.1471	3.3551	3.7786	3.2250	1.8562
C3	2.3987	1.3924		1.3760	2.3890	2.7145	2.3555	1.0792	2.1329	3.3778	3.7963	3.1300
C4	2.7728	2.3649	1.3760		1.3898	2.3730	3.5925	2.1579	1.0813	2.1598	3.3670	4.2211
C5	2.3914	2.6998	2.3890	1.3898		1.3783	4.0459	3.3861	2.1513	1.0796	2.1447	4.3992
C6	1.3347	2.2643	2.7145	2.3730	1.3783		3.4848	3.7923	3.3624	2.1390	1.0825	3.5499
O7	2.2722	1.3463	2.3555	3.5925	4.0459	3.4848		2.5906	4.4813	5.1245	4.3206	0.9635
H8	3.3562	2.1471	1.0792	2.1579	3.3861	3.7923	2.5906		2.4973	4.3001	4.8733	3.5181
H9	3.8541	3.3551	2.1329	1.0813	2.1513	3.3624	4.4813	2.4973		2.5033	4.2775	5.1962
H10	3.3574	3.7786	3.3778	2.1598	1.0796	2.1390	5.1245	4.3001	2.5033		2.4804	5.4491
H11	2.0494	3.2250	3.7963	3.3670	2.1447	1.0825	4.3206	4.8733	4.2775	2.4804		4.1899
H12	2.2202	1.8562	3.1300	4.2211	4.3992	3.5499	0.9635	3.5181	5.1962	5.4491	4.1899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.388	N1	C2	O7	116.970
N1	C6	C5	123.630	N1	C6	H11	115.567
C2	N1	C6	117.135	C2	C3	C4	117.348
C2	C3	H8	120.086	C2	O7	H12	105.766
C3	C2	O7	118.642	C3	C4	C5	119.479
C3	C4	H9	119.976	C4	C3	H8	122.566
C4	C5	C6	118.019	C4	C5	H10	121.491
C5	C4	H9	120.545	C5	C6	H11	120.803
C6	C5	H10	120.489

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

using model chemistry: wB97X-D/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	-0.206
2	C	0.216
3	C	-0.161
4	C	-0.114
5	C	-0.129
6	C	-0.065
7	O	-0.257
8	H	0.138
9	H	0.121
10	H	0.132
11	H	0.119
12	H	0.205

	x	y	z	Total
	0.469	-1.111	0.000	1.206
CHELPG
AIM
ESP

	x	y	z
x	10.610	0.068	0.000
y	0.068	12.174	0.000
z	0.000	0.000	5.075

<r²>	174.680
(<r²>)^1/2	13.217

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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