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	hartrees
Energy at 0K	-323.180994
Energy at 298.15K	-323.187702
HF Energy	-322.859363
Nuclear repulsion energy	275.230144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3521	74.56
2	A'	3258	3092	2.48
3	A'	3250	3085	15.02
4	A'	3226	3062	11.26
5	A'	3213	3049	15.85
6	A'	1677	1592	77.98
7	A'	1652	1568	83.71
8	A'	1538	1460	139.00
9	A'	1514	1437	31.87
10	A'	1397	1326	51.10
11	A'	1358	1289	45.88
12	A'	1343	1274	20.82
13	A'	1227	1165	153.94
14	A'	1188	1128	22.60
15	A'	1124	1067	23.89
16	A'	1076	1022	3.06
17	A'	1011	960	7.75
18	A'	868	824	11.64
19	A'	642	609	2.90
20	A'	568	539	0.67
21	A'	419	398	17.02
22	A"	976	926	0.09
23	A"	963	914	0.54
24	A"	872	828	0.83
25	A"	784	744	57.05
26	A"	738	700	3.11
27	A"	568	539	59.78
28	A"	503	477	70.79
29	A"	420	399	0.20
30	A"	218	207	0.68

Atom	x (Å)	y (Å)
N1	-1.182	0.302
C2	0.000	0.907
C3	1.230	0.224
C4	1.191	-1.162
C5	-0.048	-1.822
C6	-1.199	-1.044
O7	0.020	2.259
H8	2.159	0.783
H9	2.116	-1.731
H10	-0.111	-2.904
H11	-2.185	-1.505
H12	-0.908	2.544

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3281	2.4134	2.7883	2.4073	1.3454	2.2970	3.3750	3.8743	3.3797	2.0662	2.2587
C2	1.3281		1.4072	2.3877	2.7297	2.2902	1.3518	2.1622	3.3823	3.8129	3.2545	1.8717
C3	2.4134	1.4072		1.3867	2.4126	2.7405	2.3674	1.0835	2.1466	3.4035	3.8275	3.1551
C4	2.7883	2.3877	1.3867		1.4041	2.3936	3.6159	2.1721	1.0860	2.1750	3.3931	4.2593
C5	2.4073	2.7297	2.4126	1.4041		1.3896	4.0815	3.4138	2.1662	1.0838	2.1597	4.4496
C6	1.3454	2.2902	2.7405	2.3936	1.3896		3.5207	3.8226	3.3861	2.1552	1.0877	3.5992
O7	2.2970	1.3518	2.3674	3.6159	4.0815	3.5207		2.5984	4.5071	5.1646	4.3621	0.9714
H8	3.3750	2.1622	1.0835	2.1721	3.4138	3.8226	2.5984		2.5143	4.3294	4.9088	3.5367
H9	3.8743	3.3823	2.1466	1.0860	2.1662	3.3861	4.5071	2.5143		2.5172	4.3066	5.2367
H10	3.3797	3.8129	3.4035	2.1750	1.0838	2.1552	5.1646	4.3294	2.5172		2.5011	5.5057
H11	2.0662	3.2545	3.8275	3.3931	2.1597	1.0877	4.3621	4.9088	4.3066	2.5011		4.2451
H12	2.2587	1.8717	3.1551	4.2593	4.4496	3.5992	0.9714	3.5367	5.2367	5.5057	4.2451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.822	N1	C2	O7	117.988
N1	C6	C5	123.313	N1	C6	H11	115.842
C2	N1	C6	117.877	C2	C3	C4	117.437
C2	C3	H8	119.917	C2	O7	H12	106.192
C3	C2	O7	118.191	C3	C4	C5	119.640
C3	C4	H9	119.996	C4	C3	H8	122.647
C4	C5	C6	117.911	C4	C5	H10	121.363
C5	C4	H9	120.364	C5	C6	H11	120.845
C6	C5	H10	120.726

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

using model chemistry: B2PLYP/6-31G*

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	-0.556
2	C	0.580
3	C	-0.217
4	C	-0.118
5	C	-0.204
6	C	0.055
7	O	-0.675
8	H	0.183
9	H	0.177
10	H	0.168
11	H	0.172
12	H	0.436

	x	y	z
x	9.767	0.062	0.000
y	0.062	11.375	0.000
z	0.000	0.000	3.287

<r²>	176.614
(<r²>)^1/2	13.290

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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