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	hartrees
Energy at 0K	-323.279987
Energy at 298.15K	-323.286681
HF Energy	-323.279987
Nuclear repulsion energy	275.550620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3705	66.08
2	A'	3222	3097	2.91
3	A'	3187	3063	11.86
4	A'	3168	3044	18.49
5	A'	3161	3038	19.66
6	A'	1668	1603	98.90
7	A'	1654	1589	140.07
8	A'	1546	1486	46.39
9	A'	1472	1414	24.72
10	A'	1383	1329	24.47
11	A'	1342	1290	13.59
12	A'	1333	1281	63.26
13	A'	1245	1197	16.39
14	A'	1197	1150	126.69
15	A'	1108	1065	3.68
16	A'	1082	1040	0.23
17	A'	1017	978	13.15
18	A'	858	825	43.65
19	A'	681	654	0.09
20	A'	530	509	0.45
21	A'	410	394	10.43
22	A"	1012	973	0.06
23	A"	980	942	0.24
24	A"	861	827	14.97
25	A"	834	801	38.49
26	A"	758	729	0.10
27	A"	547	525	18.36
28	A"	421	405	94.50
29	A"	397	381	11.12
30	A"	228	220	0.52

Atom	x (Å)	y (Å)
N1	0.021	-1.863
C2	-1.114	-1.177
C3	-1.187	0.208
C4	0.000	0.930
C5	1.200	0.229
C6	1.148	-1.154
O7	0.047	2.276
H8	-2.031	-1.760
H9	-2.149	0.708
H10	2.142	0.761
H11	2.073	-1.723
H12	-0.844	2.631

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3264	2.3977	2.7929	2.4008	1.3313	4.1387	2.0550	3.3649	3.3737	2.0560	4.5760
C2	1.3264		1.3869	2.3834	2.7078	2.2622	3.6429	1.0863	2.1509	3.7890	3.2331	3.8172
C3	2.3977	1.3869		1.3897	2.3878	2.7033	2.4083	2.1407	1.0842	3.3746	3.7890	2.4468
C4	2.7929	2.3834	1.3897		1.3903	2.3789	1.3466	3.3703	2.1606	2.1483	3.3667	1.8986
C5	2.4008	2.7078	2.3878	1.3903		1.3831	2.3496	3.7940	3.3837	1.0816	2.1377	3.1543
C6	1.3313	2.2622	2.7033	2.3789	1.3831		3.6016	3.2363	3.7866	2.1573	1.0860	4.2765
O7	4.1387	3.6429	2.4083	1.3466	2.3496	3.6016		4.5390	2.6983	2.5845	4.4825	0.9594
H8	2.0550	1.0863	2.1407	3.3703	3.7940	3.2363	4.5390		2.4708	4.8750	4.1038	4.5478
H9	3.3649	2.1509	1.0842	2.1606	3.3837	3.7866	2.6983	2.4708		4.2911	4.8720	2.3234
H10	3.3737	3.7890	3.3746	2.1483	1.0816	2.1573	2.5845	4.8750	4.2911		2.4854	3.5226
H11	2.0560	3.2331	3.7890	3.3667	2.1377	1.0860	4.4825	4.1038	4.8720	2.4854		5.2404
H12	4.5760	3.8172	2.4468	1.8986	3.1543	4.2765	0.9594	4.5478	2.3234	3.5226	5.2404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.162	N1	C2	H8	116.443
N1	C6	C5	124.361	N1	C6	H11	116.177
C2	N1	C6	116.676	C2	C3	C4	118.274
C2	C3	H9	120.520	C3	C2	H8	119.395
C3	C4	C5	118.394	C3	C4	O7	123.316
C4	C3	H9	121.206	C4	C5	C6	118.133
C4	C5	H10	120.189	C4	O7	H12	109.696
C5	C4	O7	118.290	C5	C6	H11	119.462
C6	C5	H10	121.679

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

using model chemistry: HSEh1PBE/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	-0.176
2	C	-0.065
3	C	-0.194
4	C	0.199
5	C	-0.145
6	C	-0.057
7	O	-0.257
8	H	0.124
9	H	0.101
10	H	0.131
11	H	0.125
12	H	0.213

	x	y	z	Total
	-1.326	2.382	0.000	2.726
CHELPG
AIM
ESP

	x	y	z
x	11.154	-0.238	0.000
y	-0.238	11.622	0.000
z	0.000	0.000	5.085

<r²>	177.388
(<r²>)^1/2	13.319

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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