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	hartrees
Energy at 0K	-323.386794
Energy at 298.15K	-323.393286
HF Energy	-323.386794
Nuclear repulsion energy	273.075593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3689	42.58
2	A'	3149	3104	8.73
3	A'	3110	3066	22.49
4	A'	3093	3049	31.96
5	A'	3087	3043	25.75
6	A'	1600	1578	83.61
7	A'	1583	1561	127.62
8	A'	1490	1468	29.13
9	A'	1425	1405	23.02
10	A'	1351	1332	27.01
11	A'	1305	1287	18.37
12	A'	1281	1262	54.12
13	A'	1213	1196	15.41
14	A'	1177	1160	125.71
15	A'	1077	1061	4.36
16	A'	1052	1037	0.04
17	A'	982	968	15.68
18	A'	831	819	45.11
19	A'	667	657	0.10
20	A'	519	511	0.22
21	A'	400	394	10.00
22	A"	957	943	0.01
23	A"	928	915	0.03
24	A"	820	809	9.29
25	A"	788	777	40.14
26	A"	724	714	0.02
27	A"	524	516	18.71
28	A"	407	402	101.37
29	A"	376	371	7.22
30	A"	217	214	0.53

Atom	x (Å)	y (Å)
N1	0.021	-1.885
C2	-1.124	-1.186
C3	-1.198	0.210
C4	0.000	0.938
C5	1.210	0.231
C6	1.157	-1.163
O7	0.050	2.300
H8	-2.044	-1.773
H9	-2.164	0.713
H10	2.155	0.767
H11	2.085	-1.736
H12	-0.855	2.641

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3418	2.4233	2.8228	2.4265	1.3457	4.1850	2.0686	3.3952	3.4036	2.0691	4.6099
C2	1.3418		1.3973	2.4030	2.7303	2.2811	3.6785	1.0912	2.1654	3.8166	3.2560	3.8365
C3	2.4233	1.3973		1.4019	2.4079	2.7253	2.4348	2.1552	1.0900	3.3988	3.8159	2.4558
C4	2.8228	2.4030	1.4019		1.4016	2.3981	1.3631	3.3949	2.1760	2.1618	3.3907	1.9056
C5	2.4265	2.7303	2.4079	1.4016		1.3942	2.3723	3.8213	3.4087	1.0866	2.1523	3.1738
C6	1.3457	2.2811	2.7253	2.3981	1.3942		3.6353	3.2587	3.8144	2.1725	1.0909	4.3029
O7	4.1850	3.6785	2.4348	1.3631	2.3723	3.6353		4.5796	2.7244	2.6040	4.5199	0.9669
H8	2.0686	1.0912	2.1552	3.3949	3.8213	3.2587	4.5796		2.4887	4.9074	4.1294	4.5712
H9	3.3952	2.1654	1.0900	2.1760	3.4087	3.8144	2.7244	2.4887		4.3197	4.9047	2.3307
H10	3.4036	3.8166	3.3988	2.1618	1.0866	2.1725	2.6040	4.9074	4.3197		2.5038	3.5455
H11	2.0691	3.2560	3.8159	3.3907	2.1523	1.0909	4.5199	4.1294	4.9047	2.5038		5.2725
H12	4.6099	3.8365	2.4558	1.9056	3.1738	4.3029	0.9669	4.5712	2.3307	3.5455	5.2725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.405	N1	C2	H8	116.036
N1	C6	C5	124.593	N1	C6	H11	115.807
C2	N1	C6	116.170	C2	C3	C4	118.275
C2	C3	H9	120.525	C3	C2	H8	119.558
C3	C4	C5	118.409	C3	C4	O7	123.485
C4	C3	H9	121.200	C4	C5	C6	118.148
C4	C5	H10	120.098	C4	O7	H12	108.458
C5	C4	O7	118.106	C5	C6	H11	119.601
C6	C5	H10	121.754

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

using model chemistry: B97D3/6-311G**

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	-0.299
2	C	0.064
3	C	-0.213
4	C	0.249
5	C	-0.178
6	C	0.064
7	O	-0.338
8	H	0.105
9	H	0.087
10	H	0.102
11	H	0.107
12	H	0.251

	x	y	z	Total
	-1.350	2.401	0.000	2.755
CHELPG
AIM
ESP

	x	y	z
x	11.152	-0.287	0.000
y	-0.287	11.633	0.000
z	0.000	0.000	4.291

<r²>	180.174
(<r²>)^1/2	13.423

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

using model chemistry: B97D3/6-311G**

States and conformations

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