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	hartrees
Energy at 0K	-323.425870
Energy at 298.15K	-323.432446
HF Energy	-323.425870
Nuclear repulsion energy	274.898595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3622	57.84
2	A'	3160	3115	4.21
3	A'	3153	3107	17.51
4	A'	3130	3085	8.73
5	A'	3106	3061	19.94
6	A'	1604	1581	77.60
7	A'	1581	1558	76.22
8	A'	1475	1454	92.84
9	A'	1457	1436	62.11
10	A'	1349	1329	38.57
11	A'	1302	1283	28.56
12	A'	1290	1271	59.37
13	A'	1178	1161	137.20
14	A'	1152	1135	29.09
15	A'	1087	1071	25.89
16	A'	1042	1027	3.41
17	A'	984	970	7.06
18	A'	843	831	15.26
19	A'	632	623	2.16
20	A'	558	550	0.66
21	A'	413	407	16.53
22	A"	936	923	0.10
23	A"	917	904	0.45
24	A"	837	825	0.10
25	A"	751	740	60.77
26	A"	703	693	0.28
27	A"	547	539	52.31
28	A"	482	475	64.75
29	A"	405	399	0.35
30	A"	201	198	0.87

Atom	x (Å)	y (Å)
N1	-1.185	0.296
C2	0.000	0.905
C3	1.231	0.229
C4	1.198	-1.158
C5	-0.037	-1.821
C6	-1.193	-1.048
O7	0.002	2.264
H8	2.161	0.789
H9	2.127	-1.723
H10	-0.097	-2.906
H11	-2.178	-1.514
H12	-0.934	2.527

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3318	2.4165	2.7913	2.4088	1.3442	2.2982	3.3815	3.8786	3.3813	2.0643	2.2454
C2	1.3318		1.4040	2.3856	2.7264	2.2883	1.3595	2.1639	3.3807	3.8115	3.2543	1.8722
C3	2.4165	1.4040		1.3882	2.4110	2.7399	2.3771	1.0852	2.1482	3.4047	3.8284	3.1571
C4	2.7913	2.3856	1.3882		1.4011	2.3932	3.6254	2.1725	1.0873	2.1747	3.3940	4.2578
C5	2.4088	2.7264	2.4110	1.4011		1.3911	4.0859	3.4122	2.1658	1.0858	2.1631	4.4405
C6	1.3442	2.2883	2.7399	2.3932	1.3911		3.5213	3.8239	3.3878	2.1566	1.0893	3.5849
O7	2.2982	1.3595	2.3771	3.6254	4.0859	3.5213		2.6146	4.5181	5.1707	4.3616	0.9722
H8	3.3815	2.1639	1.0852	2.1725	3.4122	3.8239	2.6146		2.5123	4.3300	4.9117	3.5494
H9	3.8786	3.3807	2.1482	1.0873	2.1658	3.3878	4.5181	2.5123		2.5190	4.3097	5.2378
H10	3.3813	3.8115	3.4047	2.1747	1.0858	2.1566	5.1707	4.3300	2.5190		2.5032	5.4970
H11	2.0643	3.2543	3.8284	3.3940	2.1631	1.0893	4.3616	4.9117	4.3097	2.5032		4.2282
H12	2.2454	1.8722	3.1571	4.2578	4.4405	3.5849	0.9722	3.5494	5.2378	5.4970	4.2282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.060	N1	C2	O7	117.281
N1	C6	C5	123.423	N1	C6	H11	115.652
C2	N1	C6	117.543	C2	C3	C4	117.376
C2	C3	H8	120.209	C2	O7	H12	105.619
C3	C2	O7	118.658	C3	C4	C5	119.617
C3	C4	H9	119.914	C4	C3	H8	122.415
C4	C5	C6	117.980	C4	C5	H10	121.445
C5	C4	H9	120.469	C5	C6	H11	120.925
C6	C5	H10	120.575

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

using model chemistry: B97D3/TZVP

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	-0.075
2	C	0.043
3	C	-0.080
4	C	-0.128
5	C	-0.024
6	C	-0.161
7	O	-0.260
8	H	0.118
9	H	0.096
10	H	0.107
11	H	0.088
12	H	0.275

	x	y	z	Total
	0.457	-1.194	0.000	1.278
CHELPG
AIM
ESP

	x	y	z
x	10.976	0.011	0.000
y	0.011	12.844	0.000
z	0.000	0.000	5.400

<r²>	177.467
(<r²>)^1/2	13.322

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

using model chemistry: B97D3/TZVP

States and conformations

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