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	hartrees
Energy at 0K	-323.506466
Energy at 298.15K	-323.513119
HF Energy	-323.506466
Nuclear repulsion energy	275.701733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3721	67.61
2	A'	3229	3087	5.37
3	A'	3214	3072	11.63
4	A'	3190	3050	9.16
5	A'	3146	3008	32.65
6	A'	1675	1601	19.14
7	A'	1660	1587	19.51
8	A'	1546	1478	29.30
9	A'	1491	1426	114.03
10	A'	1388	1327	26.57
11	A'	1337	1278	26.66
12	A'	1303	1246	107.16
13	A'	1241	1187	38.66
14	A'	1201	1148	70.68
15	A'	1141	1091	9.81
16	A'	1078	1031	1.55
17	A'	1042	996	7.02
18	A'	854	816	7.42
19	A'	638	610	4.36
20	A'	560	535	6.06
21	A'	406	388	12.49
22	A"	1013	969	0.25
23	A"	955	913	2.32
24	A"	914	874	1.83
25	A"	834	797	29.49
26	A"	731	699	32.36
27	A"	530	507	0.21
28	A"	428	409	4.21
29	A"	361	345	108.38
30	A"	230	219	0.37

Atom	x (Å)	y (Å)
N1	-1.198	-1.155
C2	-1.173	0.172
C3	0.000	0.915
C4	1.211	0.244
C5	1.188	-1.137
C6	-0.033	-1.793
O7	0.012	2.272
H8	-2.136	0.674
H9	2.136	0.804
H10	2.109	-1.702
H11	-0.081	-2.874
H12	-0.892	2.596

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3269	2.3918	2.7861	2.3861	1.3287	3.6348	2.0556	3.8666	3.3522	2.0502	3.7630
C2	1.3269		1.3884	2.3850	2.6987	2.2711	2.4116	1.0865	3.3680	3.7787	3.2353	2.4401
C3	2.3918	1.3884		1.3848	2.3705	2.7077	1.3576	2.1495	2.1384	3.3606	3.7896	1.9025
C4	2.7861	2.3850	1.3848		1.3806	2.3862	2.3569	3.3748	1.0806	2.1425	3.3748	3.1549
C5	2.3861	2.6987	2.3705	1.3806		1.3855	3.6063	3.7850	2.1593	1.0807	2.1511	4.2724
C6	1.3287	2.2711	2.7077	2.3862	1.3855		4.0653	3.2418	3.3824	2.1435	1.0824	4.4714
O7	3.6348	2.4116	1.3576	2.3569	3.6063	4.0653		2.6770	2.5824	4.4936	5.1472	0.9593
H8	2.0556	1.0865	2.1495	3.3748	3.7850	3.2418	2.6770		4.2735	4.8646	4.1003	2.2890
H9	3.8666	3.3680	2.1384	1.0806	2.1593	3.3824	2.5824	4.2735		2.5053	4.2937	3.5179
H10	3.3522	3.7787	3.3606	2.1425	1.0807	2.1435	4.4936	4.8646	2.5053		2.4839	5.2411
H11	2.0502	3.2353	3.7896	3.3748	2.1511	1.0824	5.1472	4.1003	4.2937	2.4839		5.5291
H12	3.7630	2.4401	1.9025	3.1549	4.2724	4.4714	0.9593	2.2890	3.5179	5.2411	5.5291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.474	N1	C2	H8	116.447
N1	C6	C5	123.066	N1	C6	H11	116.122
C2	N1	C6	117.569	C2	C3	C4	118.641
C2	C3	O7	122.853	C3	C2	H8	120.079
C3	C4	C5	118.016	C3	C4	H9	119.805
C3	O7	H12	109.191	C4	C3	O7	118.506
C4	C5	C6	119.235	C4	C5	H10	120.542
C5	C4	H9	122.179	C5	C6	H11	120.812
C6	C5	H10	120.223

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.151
2	C	-0.164
3	C	0.215
4	C	-0.157
5	C	-0.088
6	C	-0.092
7	O	-0.261
8	H	0.114
9	H	0.127
10	H	0.132
11	H	0.121
12	H	0.203

	x	y	z	Total
	0.627	1.155	0.000	1.314
CHELPG
AIM
ESP

	x	y	z
x	10.684	-0.649	0.000
y	-0.649	12.078	0.000
z	0.000	0.000	5.095

<r²>	176.821
(<r²>)^1/2	13.297

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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