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	hartrees
Energy at 0K	-323.473111
Energy at 298.15K	-323.479741
HF Energy	-323.473111
Nuclear repulsion energy	275.175298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3737	70.15
2	A'	3225	3085	5.71
3	A'	3210	3071	13.08
4	A'	3188	3049	9.54
5	A'	3144	3007	33.81
6	A'	1676	1603	22.60
7	A'	1660	1588	18.15
8	A'	1543	1476	32.80
9	A'	1490	1425	122.14
10	A'	1382	1321	32.64
11	A'	1337	1279	23.60
12	A'	1308	1251	105.14
13	A'	1242	1188	40.09
14	A'	1205	1153	66.59
15	A'	1139	1089	11.87
16	A'	1075	1029	1.74
17	A'	1038	993	6.99
18	A'	854	817	7.19
19	A'	640	612	4.13
20	A'	560	535	6.07
21	A'	406	388	13.72
22	A"	1005	962	0.17
23	A"	949	907	1.65
24	A"	910	870	2.12
25	A"	829	793	36.74
26	A"	729	697	31.11
27	A"	529	506	0.26
28	A"	427	408	4.81
29	A"	354	339	122.79
30	A"	231	221	0.37

Atom	x (Å)	y (Å)
N1	-1.202	-1.157
C2	-1.176	0.172
C3	0.000	0.918
C4	1.214	0.245
C5	1.190	-1.139
C6	-0.034	-1.796
O7	0.014	2.276
H8	-2.142	0.675
H9	2.140	0.807
H10	2.113	-1.706
H11	-0.084	-2.880
H12	-0.889	2.598

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3293	2.3981	2.7931	2.3920	1.3310	3.6420	2.0586	3.8760	3.3602	2.0536	3.7683
C2	1.3293		1.3923	2.3907	2.7047	2.2751	2.4170	1.0891	3.3755	3.7872	3.2411	2.4430
C3	2.3981	1.3923		1.3884	2.3768	2.7145	1.3578	2.1556	2.1426	3.3693	3.7990	1.9010
C4	2.7931	2.3907	1.3884		1.3840	2.3923	2.3593	3.3833	1.0831	2.1479	3.3834	3.1567
C5	2.3920	2.7047	2.3768	1.3840		1.3894	3.6120	3.7935	2.1655	1.0833	2.1572	4.2771
C6	1.3310	2.2751	2.7145	2.3923	1.3894		4.0724	3.2473	3.3915	2.1494	1.0849	4.4768
O7	3.6420	2.4170	1.3578	2.3593	3.6120	4.0724		2.6856	2.5838	4.5014	5.1567	0.9594
H8	2.0586	1.0891	2.1556	3.3833	3.7935	3.2473	2.6856		4.2835	4.8756	4.1069	2.2955
H9	3.8760	3.3755	2.1426	1.0831	2.1655	3.3915	2.5838	4.2835		2.5131	4.3056	3.5193
H10	3.3602	3.7872	3.3693	2.1479	1.0833	2.1494	4.5014	4.8756	2.5131		2.4912	5.2482
H11	2.0536	3.2411	3.7990	3.3834	2.1572	1.0849	5.1567	4.1069	4.3056	2.4912		5.5370
H12	3.7683	2.4430	1.9010	3.1567	4.2771	4.4768	0.9594	2.2955	3.5193	5.2482	5.5370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.542	N1	C2	H8	116.336
N1	C6	C5	123.091	N1	C6	H11	116.058
C2	N1	C6	117.558	C2	C3	C4	118.571
C2	C3	O7	123.001	C3	C2	H8	120.122
C3	C4	C5	118.027	C3	C4	H9	119.697
C3	O7	H12	109.036	C4	C3	O7	118.427
C4	C5	C6	119.210	C4	C5	H10	120.556
C5	C4	H9	122.275	C5	C6	H11	120.850
C6	C5	H10	120.234

All results from a given calculation for C₅H₅NO (3-Pyridinol)

using model chemistry: wB97X-D/6-311G**

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	-0.297
2	C	0.011
3	C	0.081
4	C	-0.027
5	C	-0.197
6	C	0.047
7	O	-0.364
8	H	0.114
9	H	0.132
10	H	0.118
11	H	0.124
12	H	0.259

	x	y	z	Total
	0.578	1.143	0.000	1.281
CHELPG
AIM
ESP

	x	y	z
x	10.194	-0.696	0.000
y	-0.696	11.539	0.000
z	0.000	0.000	4.238

<r²>	177.397
(<r²>)^1/2	13.319

All results from a given calculation for C5H5NO (3-Pyridinol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₅NO (3-Pyridinol)