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	hartrees
Energy at 0K	-323.278276
Energy at 298.15K	-323.284910
Nuclear repulsion energy	273.306254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3534	43.09
2	A'	3265	3114	4.50
3	A'	3250	3099	19.89
4	A'	3233	3083	3.61
5	A'	3192	3044	31.72
6	A'	1670	1593	15.07
7	A'	1644	1568	15.62
8	A'	1539	1468	35.20
9	A'	1485	1417	77.10
10	A'	1394	1329	12.15
11	A'	1350	1287	0.71
12	A'	1321	1260	50.74
13	A'	1245	1187	8.30
14	A'	1190	1135	198.97
15	A'	1145	1092	12.36
16	A'	1080	1030	2.28
17	A'	1040	991	6.67
18	A'	843	804	9.39
19	A'	637	607	3.82
20	A'	554	528	6.37
21	A'	384	367	18.70
22	A"	1024	976	0.73
23	A"	964	919	1.69
24	A"	921	878	3.03
25	A"	838	799	48.53
26	A"	735	701	24.96
27	A"	527	502	0.04
28	A"	433	413	0.19
29	A"	396	377	190.99
30	A"	232	222	0.02

Atom	x (Å)	y (Å)
N1	-1.212	-1.156
C2	-1.189	0.186
C3	0.000	0.917
C4	1.215	0.233
C5	1.189	-1.157
C6	-0.041	-1.817
O7	0.038	2.295
H8	-2.153	0.689
H9	2.140	0.795
H10	2.111	-1.724
H11	-0.100	-2.897
H12	-0.854	2.686

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3422	2.4014	2.7963	2.4009	1.3447	3.6700	2.0706	3.8780	3.3717	2.0661	3.8584
C2	1.3422		1.3961	2.4046	2.7314	2.3087	2.4397	1.0864	3.3842	3.8137	3.2702	2.5222
C3	2.4014	1.3961		1.3941	2.3908	2.7342	1.3781	2.1646	2.1431	3.3814	3.8159	1.9641
C4	2.7963	2.4046	1.3941		1.3906	2.4039	2.3739	3.3980	1.0820	2.1528	3.3956	3.2086
C5	2.4009	2.7314	2.3908	1.3906		1.3954	3.6388	3.8173	2.1712	1.0829	2.1658	4.3522
C6	1.3447	2.3087	2.7342	2.4039	1.3954		4.1122	3.2766	3.4022	2.1544	1.0823	4.5754
O7	3.6700	2.4397	1.3781	2.3739	3.6388	4.1122		2.7159	2.5823	4.5223	5.1940	0.9736
H8	2.0706	1.0864	2.1646	3.3980	3.8173	3.2766	2.7159		4.2935	4.8993	4.1318	2.3821
H9	3.8780	3.3842	2.1431	1.0820	2.1712	3.4022	2.5823	4.2935		2.5189	4.3186	3.5409
H10	3.3717	3.8137	3.3814	2.1528	1.0829	2.1544	4.5223	4.8993	2.5189		2.5039	5.3142
H11	2.0661	3.2702	3.8159	3.3956	2.1658	1.0823	5.1940	4.1318	4.3186	2.5039		5.6339
H12	3.8584	2.5222	1.9641	3.2086	4.3522	4.5754	0.9736	2.3821	3.5409	5.3142	5.6339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	122.544	N1	C2	H8	116.595
N1	C6	C5	122.361	N1	C6	H11	116.283
C2	N1	C6	118.466	C2	C3	C4	119.042
C2	C3	O7	123.144	C3	C2	H8	120.861
C3	C4	C5	118.312	C3	C4	H9	119.353
C3	O7	H12	112.117	C4	C3	O7	117.814
C4	C5	C6	119.274	C4	C5	H10	120.495
C5	C4	H9	122.334	C5	C6	H11	121.355
C6	C5	H10	120.231

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

using model chemistry: B1B95/6-31G

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	-0.380
2	C	-0.030
3	C	0.255
4	C	-0.112
5	C	-0.155
6	C	-0.016
7	O	-0.633
8	H	0.160
9	H	0.186
10	H	0.168
11	H	0.171
12	H	0.388

	x	y	z	Total
	0.597	1.047	0.000	1.205
CHELPG
AIM
ESP

	x	y	z
x	9.632	-0.759	0.000
y	-0.759	11.287	0.000
z	0.000	0.000	2.983

<r²>	179.691
(<r²>)^1/2	13.405

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

using model chemistry: B1B95/6-31G

States and conformations

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