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	hartrees
Energy at 0K	-323.320832
Energy at 298.15K	-323.327230
HF Energy	-323.320832
Nuclear repulsion energy	272.493528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3674	48.91
2	A'	3162	3108	9.26
3	A'	3145	3091	22.78
4	A'	3122	3069	11.23
5	A'	3072	3019	44.25
6	A'	1600	1573	18.87
7	A'	1584	1557	21.66
8	A'	1485	1460	20.14
9	A'	1439	1415	92.00
10	A'	1344	1321	25.28
11	A'	1319	1297	2.01
12	A'	1267	1246	98.91
13	A'	1202	1181	29.14
14	A'	1173	1153	118.47
15	A'	1107	1087	7.93
16	A'	1040	1023	2.66
17	A'	1008	990	6.33
18	A'	820	806	9.25
19	A'	619	609	3.51
20	A'	540	531	6.33
21	A'	388	381	13.46
22	A"	947	931	0.48
23	A"	902	887	0.58
24	A"	865	850	1.74
25	A"	784	771	37.96
26	A"	694	682	24.06
27	A"	496	488	0.61
28	A"	406	399	3.45
29	A"	361	355	118.09
30	A"	215	211	0.19

Atom	x (Å)	y (Å)
N1	-1.215	-1.168
C2	-1.189	0.174
C3	0.000	0.927
C4	1.227	0.246
C5	1.202	-1.151
C6	-0.035	-1.815
O7	0.016	2.299
H8	-2.160	0.682
H9	2.159	0.810
H10	2.131	-1.720
H11	-0.084	-2.905
H12	-0.896	2.629

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3422	2.4217	2.8217	2.4171	1.3455	3.6794	2.0771	3.9105	3.3918	2.0728	3.8108
C2	1.3422		1.4076	2.4169	2.7340	2.2995	2.4435	1.0955	3.4076	3.8230	3.2713	2.4729
C3	2.4217	1.4076		1.4027	2.4007	2.7420	1.3725	2.1739	2.1617	3.3985	3.8328	1.9239
C4	2.8217	2.4169	1.4027		1.3979	2.4169	2.3829	3.4145	1.0889	2.1648	3.4130	3.1912
C5	2.4171	2.7340	2.4007	1.3979		1.4040	3.6485	3.8292	2.1816	1.0898	2.1748	4.3238
C6	1.3455	2.2995	2.7420	2.4169	1.4040		4.1145	3.2784	3.4206	2.1688	1.0911	4.5269
O7	3.6794	2.4435	1.3725	2.3829	3.6485	4.1145		2.7118	2.6092	4.5419	5.2052	0.9703
H8	2.0771	1.0955	2.1739	3.4145	3.8292	3.2784	2.7118		4.3205	4.9179	4.1441	2.3220
H9	3.9105	3.4076	2.1617	1.0889	2.1816	3.4206	2.6092	4.3205		2.5299	4.3390	3.5556
H10	3.3918	3.8230	3.3985	2.1648	1.0898	2.1688	4.5419	4.9179	2.5299		2.5124	5.2995
H11	2.0728	3.2713	3.8328	3.4130	2.1748	1.0911	5.2052	4.1441	4.3390	2.5124		5.5936
H12	3.8108	2.4729	1.9239	3.1912	4.3238	4.5269	0.9703	2.3220	3.5556	5.2995	5.5936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.430	N1	C2	H8	116.497
N1	C6	C5	122.997	N1	C6	H11	116.202
C2	N1	C6	117.714	C2	C3	C4	118.572
C2	C3	O7	123.009	C3	C2	H8	120.073
C3	C4	C5	118.082	C3	C4	H9	119.755
C3	O7	H12	109.520	C4	C3	O7	118.419
C4	C5	C6	119.206	C4	C5	H10	120.515
C5	C4	H9	122.164	C5	C6	H11	120.800
C6	C5	H10	120.279

All results from a given calculation for C₅H₅NO (3-Pyridinol)

using model chemistry: B97D3/6-31+G**

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	-0.148
2	C	-0.074
3	C	0.069
4	C	-0.016
5	C	0.113
6	C	-0.339
7	O	-0.506
8	H	0.119
9	H	0.152
10	H	0.143
11	H	0.136
12	H	0.351

	x	y	z	Total
	0.663	1.143	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	11.505	-0.546	0.000
y	-0.546	13.143	0.000
z	0.000	0.000	5.862

<r²>	180.944
(<r²>)^1/2	13.452

All results from a given calculation for C5H5NO (3-Pyridinol)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₅H₅NO (3-Pyridinol)