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	hartrees
Energy at 0K	-323.431253
Energy at 298.15K	-323.437896
HF Energy	-323.431253
Nuclear repulsion energy	275.137387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3620	53.39
2	A'	3158	3113	5.71
3	A'	3151	3106	20.62
4	A'	3127	3083	9.31
5	A'	3099	3056	22.41
6	A'	1608	1586	71.89
7	A'	1583	1561	78.58
8	A'	1476	1455	95.03
9	A'	1459	1439	53.59
10	A'	1348	1329	39.17
11	A'	1304	1286	34.26
12	A'	1292	1274	49.48
13	A'	1177	1161	140.50
14	A'	1148	1132	24.78
15	A'	1086	1071	23.74
16	A'	1042	1028	3.14
17	A'	984	970	7.08
18	A'	844	832	12.97
19	A'	630	621	2.60
20	A'	556	549	0.66
21	A'	412	406	15.58
22	A"	970	956	0.01
23	A"	945	931	0.45
24	A"	852	840	1.41
25	A"	771	760	47.59
26	A"	735	725	7.90
27	A"	557	549	37.50
28	A"	491	485	65.88
29	A"	410	404	0.29
30	A"	204	201	0.85

Atom	x (Å)	y (Å)
N1	-1.184	0.296
C2	0.000	0.905
C3	1.230	0.229
C4	1.197	-1.158
C5	-0.036	-1.820
C6	-1.191	-1.047
O7	0.001	2.262
H8	2.159	0.789
H9	2.125	-1.722
H10	-0.097	-2.902
H11	-2.174	-1.515
H12	-0.935	2.520

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3310	2.4148	2.7898	2.4071	1.3433	2.2959	3.3785	3.8760	3.3784	2.0639	2.2377
C2	1.3310		1.4032	2.3844	2.7243	2.2865	1.3580	2.1616	3.3785	3.8082	3.2526	1.8666
C3	2.4148	1.4032		1.3870	2.4084	2.7371	2.3758	1.0840	2.1465	3.4010	3.8249	3.1521
C4	2.7898	2.3844	1.3870		1.3998	2.3912	3.6231	2.1706	1.0862	2.1723	3.3905	4.2510
C5	2.4071	2.7243	2.4084	1.3998		1.3899	4.0823	3.4087	2.1637	1.0846	2.1600	4.4317
C6	1.3433	2.2865	2.7371	2.3912	1.3899		3.5179	3.8199	3.3847	2.1544	1.0885	3.5762
O7	2.2959	1.3580	2.3758	3.6231	4.0823	3.5179		2.6127	4.5151	5.1659	4.3588	0.9710
H8	3.3785	2.1616	1.0840	2.1706	3.4087	3.8199	2.6127		2.5106	4.3255	4.9070	3.5451
H9	3.8760	3.3785	2.1465	1.0862	2.1637	3.3847	4.5151	2.5106		2.5162	4.3048	5.2305
H10	3.3784	3.8082	3.4010	2.1723	1.0846	2.1544	5.1659	4.3255	2.5162		2.4988	5.4869
H11	2.0639	3.2526	3.8249	3.3905	2.1600	1.0885	4.3588	4.9070	4.3048	2.4988		4.2206
H12	2.2377	1.8666	3.1521	4.2510	4.4317	3.5762	0.9710	3.5451	5.2305	5.4869	4.2206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.134	N1	C2	O7	117.180
N1	C6	C5	123.488	N1	C6	H11	115.648
C2	N1	C6	117.374	C2	C3	C4	117.435
C2	C3	H8	120.106	C2	O7	H12	105.271
C3	C2	O7	118.686	C3	C4	C5	119.511
C3	C4	H9	119.991	C4	C3	H8	122.459
C4	C5	C6	118.059	C4	C5	H10	121.390
C5	C4	H9	120.498	C5	C6	H11	120.865
C6	C5	H10	120.551

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

using model chemistry: B97D3/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	-0.190
2	C	0.206
3	C	-0.128
4	C	-0.095
5	C	-0.104
6	C	-0.062
7	O	-0.254
8	H	0.111
9	H	0.103
10	H	0.106
11	H	0.102
12	H	0.205

	x	y	z	Total
	0.442	-0.997	0.000	1.091
CHELPG
AIM
ESP

	x	y	z
x	11.038	0.029	0.000
y	0.029	12.905	0.000
z	0.000	0.000	5.126

<r²>	176.988
(<r²>)^1/2	13.304

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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