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	hartrees
Energy at 0K	-323.394526
Energy at 298.15K	-323.401185
HF Energy	-323.394526
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3643	59.08
2	A'	3262	3094	3.29
3	A'	3227	3061	12.84
4	A'	3208	3043	25.77
5	A'	3200	3035	23.18
6	A'	1697	1609	117.49
7	A'	1680	1594	122.91
8	A'	1573	1492	45.99
9	A'	1494	1417	32.38
10	A'	1406	1334	33.50
11	A'	1358	1288	55.77
12	A'	1344	1275	29.91
13	A'	1265	1200	14.61
14	A'	1219	1157	121.24
15	A'	1132	1073	2.97
16	A'	1098	1042	1.09
17	A'	1023	971	12.80
18	A'	865	820	40.53
19	A'	687	652	0.23
20	A'	534	506	0.45
21	A'	418	396	11.01
22	A"	1015	962	0.07
23	A"	983	932	0.19
24	A"	863	819	11.53
25	A"	829	786	45.19
26	A"	755	716	0.68
27	A"	549	521	13.78
28	A"	414	393	95.19
29	A"	399	379	39.52
30	A"	231	219	0.62

Atom	x (Å)	y (Å)
N1	0.020	-1.873
C2	-1.118	-1.177
C3	-1.192	0.211
C4	0.000	0.931
C5	1.203	0.229
C6	1.149	-1.156
O7	0.053	2.284
H8	-2.034	-1.763
H9	-2.157	0.712
H10	2.147	0.763
H11	2.072	-1.731
H12	-0.847	2.635

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3336	2.4109	2.8043	2.4126	1.3377	4.1573	2.0564	3.3792	3.3873	2.0577	4.5905
C2	1.3336		1.3899	2.3859	2.7137	2.2670	3.6535	1.0875	2.1556	3.7974	3.2379	3.8213
C3	2.4109	1.3899		1.3927	2.3956	2.7114	2.4182	2.1460	1.0870	3.3844	3.7984	2.4482
C4	2.8043	2.3859	1.3927		1.3932	2.3828	1.3540	3.3755	2.1681	2.1535	3.3735	1.9025
C5	2.4126	2.7137	2.3956	1.3932		1.3865	2.3550	3.8010	3.3949	1.0840	2.1439	3.1608
C6	1.3377	2.2670	2.7114	2.3828	1.3865		3.6108	3.2402	3.7974	2.1631	1.0874	4.2844
O7	4.1573	3.6535	2.4182	1.3540	2.3550	3.6108		4.5534	2.7123	2.5881	4.4940	0.9658
H8	2.0564	1.0875	2.1460	3.3755	3.8010	3.2402	4.5534		2.4777	4.8845	4.1063	4.5552
H9	3.3792	2.1556	1.0870	2.1681	3.3949	3.7974	2.7123	2.4777		4.3043	4.8840	2.3271
H10	3.3873	3.7974	3.3844	2.1535	1.0840	2.1631	2.5881	4.8845	4.3043		2.4947	3.5308
H11	2.0577	3.2379	3.7984	3.3735	2.1439	1.0874	4.4940	4.1063	4.8840	2.4947		5.2516
H12	4.5905	3.8213	2.4482	1.9025	3.1608	4.2844	0.9658	4.5552	2.3271	3.5308	5.2516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.546	N1	C2	H8	115.910
N1	C6	C5	124.643	N1	C6	H11	115.714
C2	N1	C6	116.124	C2	C3	C4	118.060
C2	C3	H9	120.492	C3	C2	H8	119.544
C3	C4	C5	118.613	C3	C4	O7	123.376
C4	C3	H9	121.447	C4	C5	C6	118.014
C4	C5	H10	120.249	C4	O7	H12	109.051
C5	C4	O7	118.011	C5	C6	H11	119.643
C6	C5	H10	121.738

All results from a given calculation for C₅H₅NO (4-Pyridinol)

using model chemistry: wB97X-D/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	-0.429
2	C	0.020
3	C	-0.257
4	C	0.383
5	C	-0.221
6	C	0.014
7	O	-0.644
8	H	0.175
9	H	0.165
10	H	0.188
11	H	0.177
12	H	0.430

	x	y	z	Total
	-1.436	2.384	0.000	2.783
CHELPG
AIM
ESP

	x	y	z
x	10.227	-0.238	0.000
y	-0.238	10.554	0.000
z	0.000	0.000	3.347

<r²>	178.059
(<r²>)^1/2	13.344

All results from a given calculation for C5H5NO (4-Pyridinol)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (4-Pyridinol)