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	hartrees
Energy at 0K	-323.436458
Energy at 298.15K	-323.443096
HF Energy	-323.436458
Nuclear repulsion energy	275.103213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3616	56.93
2	A'	3157	3108	5.04
3	A'	3150	3102	18.61
4	A'	3127	3079	8.26
5	A'	3102	3055	19.05
6	A'	1604	1580	73.35
7	A'	1581	1556	81.53
8	A'	1472	1450	86.31
9	A'	1455	1433	65.15
10	A'	1345	1325	34.05
11	A'	1301	1281	27.77
12	A'	1287	1267	64.41
13	A'	1174	1156	137.85
14	A'	1145	1127	25.36
15	A'	1085	1068	22.49
16	A'	1041	1025	3.22
17	A'	984	969	6.43
18	A'	843	830	14.27
19	A'	630	620	2.39
20	A'	556	547	0.75
21	A'	411	405	15.57
22	A"	975	960	0.00
23	A"	948	934	0.53
24	A"	855	842	1.30
25	A"	774	762	47.54
26	A"	735	723	10.19
27	A"	551	542	32.18
28	A"	489	481	72.08
29	A"	410	404	0.34
30	A"	203	200	0.85

Atom	x (Å)	y (Å)
N1	-1.184	0.296
C2	0.000	0.904
C3	1.230	0.229
C4	1.197	-1.158
C5	-0.037	-1.820
C6	-1.193	-1.047
O7	0.003	2.263
H8	2.159	0.788
H9	2.125	-1.722
H10	-0.097	-2.902
H11	-2.175	-1.514
H12	-0.931	2.528

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3306	2.4142	2.7890	2.4064	1.3434	2.2974	3.3782	3.8751	3.3778	2.0641	2.2468
C2	1.3306		1.4028	2.3839	2.7239	2.2869	1.3592	2.1618	3.3779	3.8076	3.2527	1.8724
C3	2.4142	1.4028		1.3872	2.4084	2.7379	2.3755	1.0840	2.1465	3.4009	3.8253	3.1554
C4	2.7890	2.3839	1.3872		1.3997	2.3917	3.6233	2.1703	1.0860	2.1720	3.3908	4.2562
C5	2.4064	2.7239	2.4084	1.3997		1.3900	4.0830	3.4084	2.1635	1.0845	2.1604	4.4391
C6	1.3434	2.2869	2.7379	2.3917	1.3900		3.5199	3.8207	3.3850	2.1542	1.0881	3.5855
O7	2.2974	1.3592	2.3755	3.6233	4.0830	3.5199		2.6123	4.5149	5.1666	4.3606	0.9708
H8	3.3782	2.1618	1.0840	2.1703	3.4084	3.8207	2.6123		2.5100	4.3250	4.9074	3.5463
H9	3.8751	3.3779	2.1465	1.0860	2.1635	3.3850	4.5149	2.5100		2.5158	4.3050	5.2349
H10	3.3778	3.8076	3.4009	2.1720	1.0845	2.1542	5.1666	4.3250	2.5158		2.4991	5.4945
H11	2.0641	3.2527	3.8253	3.3908	2.1604	1.0881	4.3606	4.9074	4.3050	2.4991		4.2300
H12	2.2468	1.8724	3.1554	4.2562	4.4391	3.5855	0.9708	3.5463	5.2349	5.4945	4.2300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.043	N1	C2	O7	117.315
N1	C6	C5	123.365	N1	C6	H11	115.787
C2	N1	C6	117.573	C2	C3	C4	117.400
C2	C3	H8	120.211	C2	O7	H12	105.735
C3	C2	O7	118.641	C3	C4	C5	119.583
C3	C4	H9	119.939	C4	C3	H8	122.389
C4	C5	C6	118.035	C4	C5	H10	121.419
C5	C4	H9	120.477	C5	C6	H11	120.847
C6	C5	H10	120.546

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

using model chemistry: B97D3/aug-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	-0.323
2	C	0.406
3	C	-0.143
4	C	-0.466
5	C	0.057
6	C	-0.467
7	O	-0.462
8	H	0.262
9	H	0.389
10	H	0.148
11	H	0.425
12	H	0.173

	x	y	z	Total
	0.536	-1.123	0.000	1.245
CHELPG
AIM
ESP

	x	y	z
x	11.837	-0.034	0.000
y	-0.034	13.747	0.000
z	0.000	0.000	6.510

<r²>	177.351
(<r²>)^1/2	13.317

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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