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	hartrees
Energy at 0K	-323.419846
Energy at 298.15K	-323.426454
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3701	69.56
2	A'	3237	3101	5.24
3	A'	3222	3087	11.62
4	A'	3198	3064	8.28
5	A'	3148	3016	33.29
6	A'	1673	1602	14.45
7	A'	1660	1590	24.86
8	A'	1530	1465	35.82
9	A'	1483	1421	118.19
10	A'	1360	1303	26.44
11	A'	1354	1297	3.65
12	A'	1308	1253	103.91
13	A'	1230	1178	31.11
14	A'	1200	1150	84.64
15	A'	1124	1077	8.26
16	A'	1072	1027	0.94
17	A'	1028	985	6.21
18	A'	845	810	8.10
19	A'	626	600	3.78
20	A'	546	523	5.92
21	A'	389	372	12.99
22	A"	992	951	0.43
23	A"	949	909	1.43
24	A"	911	872	2.23
25	A"	821	787	29.07
26	A"	726	695	29.37
27	A"	520	498	0.43
28	A"	421	403	3.28
29	A"	384	368	105.96
30	A"	228	218	0.14

Atom	x (Å)	y (Å)
N1	-1.201	-1.157
C2	-1.178	0.172
C3	0.000	0.920
C4	1.216	0.245
C5	1.192	-1.141
C6	-0.035	-1.800
O7	0.011	2.278
H8	-2.145	0.681
H9	2.146	0.808
H10	2.118	-1.710
H11	-0.081	-2.888
H12	-0.892	2.607

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3289	2.3988	2.7940	2.3923	1.3310	3.6424	2.0664	3.8812	3.3648	2.0616	3.7767
C2	1.3289		1.3951	2.3947	2.7086	2.2785	2.4185	1.0935	3.3844	3.7955	3.2503	2.4521
C3	2.3988	1.3951		1.3903	2.3804	2.7195	1.3583	2.1586	2.1493	3.3771	3.8084	1.9089
C4	2.7940	2.3947	1.3903		1.3866	2.3972	2.3628	3.3893	1.0873	2.1540	3.3909	3.1659
C5	2.3923	2.7086	2.3804	1.3866		1.3922	3.6170	3.8019	2.1703	1.0876	2.1610	4.2886
C6	1.3310	2.2785	2.7195	2.3972	1.3922		4.0777	3.2567	3.3996	2.1551	1.0892	4.4893
O7	3.6424	2.4185	1.3583	2.3628	3.6170	4.0777		2.6834	2.5924	4.5108	5.1665	0.9616
H8	2.0664	1.0935	2.1586	3.3893	3.8019	3.2567	2.6834		4.2936	4.8884	4.1229	2.2979
H9	3.8812	3.3844	2.1493	1.0873	2.1703	3.3996	2.5924	4.2936		2.5185	4.3149	3.5315
H10	3.3648	3.7955	3.3771	2.1540	1.0876	2.1551	4.5108	4.8884	2.5185		2.4943	5.2636
H11	2.0616	3.2503	3.8084	3.3909	2.1610	1.0892	5.1665	4.1229	4.3149	2.4943		5.5546
H12	3.7767	2.4521	1.9089	3.1659	4.2886	4.4893	0.9616	2.2979	3.5315	5.2636	5.5546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.412	N1	C2	H8	116.758
N1	C6	C5	122.905	N1	C6	H11	116.463
C2	N1	C6	117.874	C2	C3	C4	118.567
C2	C3	O7	122.888	C3	C2	H8	119.830
C3	C4	C5	118.008	C3	C4	H9	119.834
C3	O7	H12	109.554	C4	C3	O7	118.545
C4	C5	C6	119.234	C4	C5	H10	120.565
C5	C4	H9	122.158	C5	C6	H11	120.632
C6	C5	H10	120.201

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.292
2	C	0.458
3	C	0.823
4	C	0.725
5	C	0.946
6	C	0.193
7	O	-0.622
8	H	-0.661
9	H	-0.600
10	H	-0.593
11	H	-0.533
12	H	0.155

	x	y	z	Total
	0.666	1.102	0.000	1.288
CHELPG
AIM
ESP

	x	y	z
x	11.428	-0.603	-0.000
y	-0.603	12.968	0.000
z	-0.000	0.000	6.227

<r²>	178.024
(<r²>)^1/2	13.343

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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