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	hartrees
Energy at 0K	-323.335829
Energy at 298.15K	-323.342404
HF Energy	-323.335829
Nuclear repulsion energy	273.935650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3617	58.94
2	A'	3171	3117	5.63
3	A'	3163	3109	22.06
4	A'	3140	3086	10.71
5	A'	3120	3067	19.79
6	A'	1611	1584	84.55
7	A'	1589	1562	83.52
8	A'	1476	1451	109.03
9	A'	1457	1432	48.41
10	A'	1350	1326	45.93
11	A'	1314	1292	8.91
12	A'	1294	1271	65.16
13	A'	1177	1157	142.72
14	A'	1149	1129	23.29
15	A'	1085	1067	24.02
16	A'	1042	1024	3.37
17	A'	982	965	6.47
18	A'	843	829	14.54
19	A'	626	616	2.08
20	A'	555	545	0.52
21	A'	411	403	16.80
22	A"	961	944	0.00
23	A"	934	918	0.63
24	A"	846	831	1.02
25	A"	762	749	59.73
26	A"	723	711	5.04
27	A"	548	538	43.76
28	A"	485	477	79.70
29	A"	406	399	0.59
30	A"	203	199	1.00

Atom	x (Å)	y (Å)
N1	-1.191	0.299
C2	0.000	0.907
C3	1.236	0.231
C4	1.203	-1.163
C5	-0.037	-1.828
C6	-1.199	-1.050
O7	0.004	2.269
H8	2.168	0.793
H9	2.134	-1.729
H10	-0.099	-2.915
H11	-2.186	-1.516
H12	-0.933	2.538

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3369	2.4278	2.8046	2.4197	1.3496	2.3041	3.3943	3.8945	3.3943	2.0702	2.2540
C2	1.3369		1.4092	2.3942	2.7355	2.2954	1.3621	2.1706	3.3919	3.8233	3.2635	1.8789
C3	2.4278	1.4092		1.3944	2.4210	2.7514	2.3818	1.0877	2.1560	3.4173	3.8422	3.1668
C4	2.8046	2.3942	1.3944		1.4070	2.4039	3.6355	2.1811	1.0899	2.1823	3.4067	4.2731
C5	2.4197	2.7355	2.4210	1.4070		1.3976	4.0975	3.4251	2.1735	1.0885	2.1709	4.4572
C6	1.3496	2.2954	2.7514	2.4039	1.3976		3.5309	3.8378	3.4009	2.1645	1.0915	3.5986
O7	2.3041	1.3621	2.3818	3.6355	4.0975	3.5309		2.6190	4.5304	5.1851	4.3733	0.9748
H8	3.3943	2.1706	1.0877	2.1811	3.4251	3.8378	2.6190		2.5226	4.3456	4.9278	3.5578
H9	3.8945	3.3919	2.1560	1.0899	2.1735	3.4009	4.5304	2.5226		2.5279	4.3248	5.2552
H10	3.3943	3.8233	3.4173	2.1823	1.0885	2.1645	5.1851	4.3456	2.5279		2.5121	5.5164
H11	2.0702	3.2635	3.8422	3.4067	2.1709	1.0915	4.3733	4.9278	4.3248	2.5121		4.2437
H12	2.2540	1.8789	3.1668	4.2731	4.4572	3.5986	0.9748	3.5578	5.2552	5.5164	4.2437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.184	N1	C2	O7	117.200
N1	C6	C5	123.418	N1	C6	H11	115.608
C2	N1	C6	117.476	C2	C3	C4	117.356
C2	C3	H8	120.131	C2	O7	H12	106.072
C3	C2	O7	118.616	C3	C4	C5	119.539
C3	C4	H9	119.963	C4	C3	H8	122.513
C4	C5	C6	118.027	C4	C5	H10	121.435
C5	C4	H9	120.498	C5	C6	H11	120.974
C6	C5	H10	120.538

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

using model chemistry: B97D3/6-31+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	-0.266
2	C	0.055
3	C	0.237
4	C	-0.310
5	C	0.040
6	C	-0.242
7	O	-0.445
8	H	0.149
9	H	0.145
10	H	0.140
11	H	0.136
12	H	0.362

	x	y	z	Total
	0.504	-1.280	0.000	1.375
CHELPG
AIM
ESP

	x	y	z
x	11.427	-0.021	0.000
y	-0.021	13.328	0.000
z	0.000	0.000	5.925

<r²>	178.682
(<r²>)^1/2	13.367

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

using model chemistry: B97D3/6-31+G**

States and conformations

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