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	hartrees
Energy at 0K	-321.757996
Energy at 298.15K	-321.764527
Nuclear repulsion energy	274.438067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3623	56.32
2	A'	3143	3109	0.99
3	A'	3100	3066	8.84
4	A'	3081	3047	15.11
5	A'	3075	3041	17.70
6	A'	1650	1632	133.45
7	A'	1633	1615	100.61
8	A'	1510	1493	45.07
9	A'	1440	1424	6.74
10	A'	1396	1381	40.23
11	A'	1325	1311	19.62
12	A'	1303	1289	31.60
13	A'	1197	1184	11.11
14	A'	1155	1142	131.11
15	A'	1056	1044	3.05
16	A'	1033	1021	0.83
17	A'	990	979	9.16
18	A'	847	837	37.03
19	A'	657	650	0.19
20	A'	511	505	1.22
21	A'	392	387	11.84
22	A"	955	944	0.04
23	A"	927	917	0.02
24	A"	821	812	15.06
25	A"	792	783	26.91
26	A"	734	726	0.69
27	A"	530	524	9.24
28	A"	456	451	109.41
29	A"	376	372	3.03
30	A"	220	217	0.28

Atom	x (Å)	y (Å)
N1	0.025	-1.872
C2	-1.114	-1.181
C3	-1.189	0.208
C4	0.000	0.938
C5	1.204	0.233
C6	1.152	-1.154
O7	0.043	2.279
H8	-2.047	-1.774
H9	-2.168	0.719
H10	2.158	0.781
H11	2.095	-1.731
H12	-0.877	2.615

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3328	2.4086	2.8109	2.4126	1.3360	4.1515	2.0749	3.3944	3.4044	2.0747	4.5769
C2	1.3328		1.3906	2.3943	2.7151	2.2663	3.6484	1.1057	2.1721	3.8153	3.2561	3.8029
C3	2.4086	1.3906		1.3957	2.3933	2.7087	2.4102	2.1594	1.1039	3.3958	3.8140	2.4270
C4	2.8109	2.3943	1.3957		1.3956	2.3891	1.3414	3.3982	2.1789	2.1636	3.3937	1.8920
C5	2.4126	2.7151	2.3933	1.3956		1.3882	2.3528	3.8207	3.4066	1.1004	2.1567	3.1632
C6	1.3360	2.2663	2.7087	2.3891	1.3882		3.6083	3.2588	3.8118	2.1816	1.1055	4.2808
O7	4.1515	3.6484	2.4102	1.3414	2.3528	3.6083		4.5603	2.7061	2.5916	4.5050	0.9797
H8	2.0749	1.1057	2.1594	3.3982	3.8207	3.2588	4.5603		2.4953	4.9207	4.1427	4.5418
H9	3.3944	2.1721	1.1039	2.1789	3.4066	3.8118	2.7061	2.4953		4.3261	4.9167	2.2935
H10	3.4044	3.8153	3.3958	2.1636	1.1004	2.1816	2.5916	4.9207	4.3261		2.5134	3.5460
H11	2.0747	3.2561	3.8140	3.3937	2.1567	1.1055	4.5050	4.1427	4.9167	2.5134		5.2653
H12	4.5769	3.8029	2.4270	1.8920	3.1632	4.2808	0.9797	4.5418	2.2935	3.5460	5.2653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.347	N1	C2	H8	116.313
N1	C6	C5	124.646	N1	C6	H11	116.052
C2	N1	C6	116.247	C2	C3	C4	118.477
C2	C3	H9	120.659	C3	C2	H8	119.340
C3	C4	C5	118.054	C3	C4	O7	123.408
C4	C3	H9	120.864	C4	C5	C6	118.228
C4	C5	H10	119.721	C4	O7	H12	108.187
C5	C4	O7	118.537	C5	C6	H11	119.302
C6	C5	H10	122.050

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

using model chemistry: LSDA/cc-pVDZ

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	-0.116
2	C	0.020
3	C	-0.089
4	C	0.040
5	C	-0.047
6	C	0.017
7	O	-0.127
8	H	0.040
9	H	0.019
10	H	0.028
11	H	0.042
12	H	0.174

	x	y	z	Total
	-1.344	2.555	0.000	2.887
CHELPG
AIM
ESP

	x	y	z
x	11.151	-0.324	0.000
y	-0.324	11.335	0.000
z	0.000	0.000	3.782

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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