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	hartrees
Energy at 0K	-323.414020
Energy at 298.15K	-323.420596
HF Energy	-323.414020
Nuclear repulsion energy	274.531748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3725	72.87
2	A'	3249	3094	5.12
3	A'	3234	3080	13.80
4	A'	3215	3062	6.99
5	A'	3174	3022	31.95
6	A'	1683	1603	25.98
7	A'	1667	1588	18.02
8	A'	1547	1473	38.06
9	A'	1494	1423	107.98
10	A'	1385	1319	29.70
11	A'	1339	1275	13.74
12	A'	1318	1256	111.08
13	A'	1242	1183	29.47
14	A'	1199	1142	91.90
15	A'	1142	1087	10.48
16	A'	1078	1027	2.59
17	A'	1039	989	5.48
18	A'	855	814	7.92
19	A'	638	607	3.70
20	A'	558	531	6.14
21	A'	405	385	14.82
22	A"	1006	958	0.25
23	A"	953	907	1.61
24	A"	911	868	1.53
25	A"	825	786	40.61
26	A"	721	687	29.83
27	A"	524	499	0.47
28	A"	426	405	5.30
29	A"	336	320	128.10
30	A"	229	219	0.60

Atom	x (Å)	y (Å)
N1	-1.204	-1.159
C2	-1.179	0.174
C3	0.000	0.919
C4	1.217	0.245
C5	1.193	-1.143
C6	-0.035	-1.801
O7	0.014	2.281
H8	-2.147	0.676
H9	2.145	0.807
H10	2.117	-1.711
H11	-0.085	-2.886
H12	-0.887	2.621

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3328	2.4017	2.7989	2.3977	1.3347	3.6490	2.0625	3.8833	3.3674	2.0579	3.7930
C2	1.3328		1.3951	2.3976	2.7135	2.2829	2.4214	1.0898	3.3837	3.7975	3.2494	2.4645
C3	2.4017	1.3951		1.3914	2.3824	2.7206	1.3619	2.1604	2.1476	3.3763	3.8060	1.9190
C4	2.7989	2.3976	1.3914		1.3879	2.3985	2.3651	3.3913	1.0845	2.1528	3.3908	3.1738
C5	2.3977	2.7135	2.3824	1.3879		1.3932	3.6213	3.8030	2.1695	1.0847	2.1617	4.3004
C6	1.3347	2.2829	2.7206	2.3985	1.3932		4.0824	3.2553	3.3987	2.1539	1.0858	4.5035
O7	3.6490	2.4214	1.3619	2.3651	3.6213	4.0824		2.6914	2.5910	4.5121	5.1677	0.9627
H8	2.0625	1.0898	2.1604	3.3913	3.8030	3.2553	2.6914		4.2933	4.8866	4.1152	2.3173
H9	3.8833	3.3837	2.1476	1.0845	2.1695	3.3987	2.5910	4.2933		2.5178	4.3139	3.5328
H10	3.3674	3.7975	3.3763	2.1528	1.0847	2.1539	4.5121	4.8866	2.5178		2.4967	5.2716
H11	2.0579	3.2494	3.8060	3.3908	2.1617	1.0858	5.1677	4.1152	4.3139	2.4967		5.5648
H12	3.7930	2.4645	1.9190	3.1738	4.3004	4.5035	0.9627	2.3173	3.5328	5.2716	5.5648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.365	N1	C2	H8	116.354
N1	C6	C5	123.026	N1	C6	H11	116.092
C2	N1	C6	117.699	C2	C3	C4	118.723
C2	C3	O7	122.870	C3	C2	H8	120.281
C3	C4	C5	118.002	C3	C4	H9	119.795
C3	O7	H12	110.099	C4	C3	O7	118.408
C4	C5	C6	119.185	C4	C5	H10	120.580
C5	C4	H9	122.203	C5	C6	H11	120.882
C6	C5	H10	120.235

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

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

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	-0.179
2	C	-0.050
3	C	0.059
4	C	-0.024
5	C	0.061
6	C	-0.311
7	O	-0.549
8	H	0.135
9	H	0.176
10	H	0.166
11	H	0.152
12	H	0.364

	x	y	z	Total
	0.682	1.063	0.000	1.263
CHELPG
AIM
ESP

	x	y	z
x	10.911	-0.491	0.000
y	-0.491	12.269	0.000
z	0.000	0.000	5.643

<r²>	178.487
(<r²>)^1/2	13.360

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

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

States and conformations

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