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	hartrees
Energy at 0K	-319.273621
Energy at 298.15K	-319.279826
Nuclear repulsion energy	269.371984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3328	9.55
2	A'	3501	3092	14.17
3	A'	3485	3077	4.36
4	A'	3460	3055	3.12
5	A'	3422	3022	1.37
6	A'	1745	1541	25.34
7	A'	1719	1518	26.44
8	A'	1609	1421	14.42
9	A'	1543	1363	124.55
10	A'	1441	1273	2.35
11	A'	1408	1244	15.39
12	A'	1347	1189	63.48
13	A'	1275	1126	3.50
14	A'	1247	1101	15.01
15	A'	1176	1038	0.35
16	A'	1105	975	0.49
17	A'	1058	935	2.98
18	A'	857	756	1.95
19	A'	643	568	1.27
20	A'	546	482	1.75
21	A'	382	337	9.16
22	A"	1043	921	0.34
23	A"	966	853	1.12
24	A"	931	822	0.13
25	A"	829	732	22.48
26	A"	754	666	2.50
27	A"	507	448	1.53
28	A"	496	438	74.41
29	A"	415	367	12.24
30	A"	228	201	0.20

Atom	x (Å)	y (Å)
N1	-1.251	-1.206
C2	-1.192	0.168
C3	0.000	0.935
C4	1.237	0.250
C5	1.214	-1.145
C6	-0.017	-1.822
O7	0.020	2.335
H8	-2.163	0.689
H9	2.175	0.815
H10	2.151	-1.714
H11	-0.041	-2.921
H12	-0.972	2.580

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3745	2.4792	2.8821	2.4654	1.3797	3.7619	2.1024	3.9775	3.4395	2.0996	3.7957
C2	1.3745		1.4176	2.4301	2.7407	2.3112	2.4833	1.1016	3.4290	3.8359	3.2966	2.4222
C3	2.4792	1.4176		1.4136	2.4082	2.7574	1.4006	2.1765	2.1787	3.4119	3.8565	1.9108
C4	2.8821	2.4301	1.4136		1.3952	2.4220	2.4146	3.4274	1.0955	2.1660	3.4190	3.2106
C5	2.4654	2.7407	2.4082	1.3952		1.4047	3.6796	3.8423	2.1829	1.0961	2.1748	4.3190
C6	1.3797	2.3112	2.7574	2.4220	1.4047		4.1580	3.3032	3.4292	2.1703	1.0993	4.5048
O7	3.7619	2.4833	1.4006	2.4146	3.6796	4.1580		2.7336	2.6382	4.5757	5.2571	1.0215
H8	2.1024	1.1016	2.1765	3.4274	3.8423	3.3032	2.7336		4.3398	4.9374	4.1876	2.2344
H9	3.9775	3.4290	2.1787	1.0955	2.1829	3.4292	2.6382	4.3398		2.5284	4.3439	3.6088
H10	3.4395	3.8359	3.4119	2.1660	1.0961	2.1703	4.5757	4.9374	2.5284		2.5024	5.3092
H11	2.0996	3.2966	3.8565	3.4190	2.1748	1.0993	5.2571	4.1876	4.3439	2.5024		5.5796
H12	3.7957	2.4222	1.9108	3.2106	4.3190	4.5048	1.0215	2.2344	3.6088	5.3092	5.5796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.220	N1	C2	H8	115.784
N1	C6	C5	124.610	N1	C6	H11	115.303
C2	N1	C6	114.105	C2	C3	C4	118.254
C2	C3	O7	123.565	C3	C2	H8	118.996
C3	C4	C5	118.042	C3	C4	H9	119.992
C3	O7	H12	103.050	C4	C3	O7	118.182
C4	C5	C6	119.770	C4	C5	H10	120.312
C5	C4	H9	121.966	C5	C6	H11	120.088
C6	C5	H10	119.918

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

using model chemistry: B1B95/STO-3G

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	-0.214
2	C	-0.029
3	C	0.077
4	C	-0.091
5	C	-0.086
6	C	-0.011
7	O	-0.213
8	H	0.078
9	H	0.096
10	H	0.092
11	H	0.089
12	H	0.213

	x	y	z	Total
	0.547	1.363	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	6.643	-0.792	0.000
y	-0.792	8.386	0.000
z	0.000	0.000	1.053

<r²>	182.048
(<r²>)^1/2	13.493

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

using model chemistry: B1B95/STO-3G

States and conformations

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