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	hartrees
Energy at 0K	-323.515496
Energy at 298.15K	-323.522207
HF Energy	-323.515496
Nuclear repulsion energy	275.604903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3719	70.88
2	A'	3235	3095	2.69
3	A'	3205	3066	10.75
4	A'	3182	3044	15.43
5	A'	3175	3037	18.23
6	A'	1675	1602	109.89
7	A'	1661	1589	144.52
8	A'	1553	1486	44.17
9	A'	1479	1414	26.81
10	A'	1391	1331	21.05
11	A'	1334	1276	64.01
12	A'	1315	1258	39.63
13	A'	1252	1198	19.95
14	A'	1196	1144	108.42
15	A'	1122	1073	3.25
16	A'	1093	1045	0.70
17	A'	1021	977	13.09
18	A'	861	824	42.68
19	A'	684	655	0.06
20	A'	535	512	0.17
21	A'	418	399	10.10
22	A"	1025	981	0.05
23	A"	994	950	0.07
24	A"	865	828	17.98
25	A"	841	804	33.18
26	A"	761	728	0.78
27	A"	551	527	22.19
28	A"	407	389	38.13
29	A"	396	378	65.47
30	A"	229	219	0.53

Atom	x (Å)	y (Å)
N1	0.021	-1.865
C2	-1.113	-1.173
C3	-1.186	0.209
C4	0.000	0.925
C5	1.198	0.228
C6	1.147	-1.152
O7	0.049	2.277
H8	-2.026	-1.756
H9	-2.147	0.708
H10	2.139	0.758
H11	2.067	-1.722
H12	-0.843	2.630

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3288	2.3994	2.7905	2.4013	1.3327	4.1425	2.0502	3.3642	3.3715	2.0513	4.5776
C2	1.3288		1.3835	2.3754	2.7030	2.2601	3.6408	1.0832	2.1458	3.7823	3.2277	3.8129
C3	2.3994	1.3835		1.3859	2.3844	2.7003	2.4094	2.1367	1.0824	3.3699	3.7831	2.4459
C4	2.7905	2.3754	1.3859		1.3864	2.3724	1.3528	3.3609	2.1576	2.1451	3.3588	1.9020
C5	2.4013	2.7030	2.3844	1.3864		1.3804	2.3497	3.7859	3.3791	1.0798	2.1347	3.1526
C6	1.3327	2.2601	2.7003	2.3724	1.3804		3.6003	3.2300	3.7818	2.1523	1.0830	4.2734
O7	4.1425	3.6408	2.4094	1.3528	2.3497	3.6003		4.5359	2.6989	2.5833	4.4796	0.9594
H8	2.0502	1.0832	2.1367	3.3609	3.7859	3.2300	4.5359		2.4666	4.8651	4.0938	4.5430
H9	3.3642	2.1458	1.0824	2.1576	3.3791	3.7818	2.6989	2.4666		4.2855	4.8642	2.3228
H10	3.3715	3.7823	3.3699	2.1451	1.0798	2.1523	2.5833	4.8651	4.2855		2.4814	3.5206
H11	2.0513	3.2277	3.7831	3.3588	2.1347	1.0830	4.4796	4.0938	4.8642	2.4814		5.2356
H12	4.5776	3.8129	2.4459	1.9020	3.1526	4.2734	0.9594	4.5430	2.3228	3.5206	5.2356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.400	N1	C2	H8	116.053
N1	C6	C5	124.511	N1	C6	H11	115.858
C2	N1	C6	116.245	C2	C3	C4	118.131
C2	C3	H9	120.472	C3	C2	H8	119.547
C3	C4	C5	118.652	C3	C4	O7	123.219
C4	C3	H9	121.396	C4	C5	C6	118.061
C4	C5	H10	120.365	C4	O7	H12	109.513
C5	C4	O7	118.129	C5	C6	H11	119.631
C6	C5	H10	121.574

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

using model chemistry: wB97X-D/aug-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	-0.505
2	C	-0.512
3	C	-0.572
4	C	0.764
5	C	-0.431
6	C	-0.510
7	O	-0.645
8	H	0.647
9	H	0.476
10	H	0.494
11	H	0.639
12	H	0.155

	x	y	z	Total
	-1.325	2.377	0.000	2.721
CHELPG
AIM
ESP

	x	y	z
x	11.631	-0.203	0.000
y	-0.203	12.401	0.000
z	0.000	0.000	6.328

<r²>	177.519
(<r²>)^1/2	13.324

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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