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	hartrees
Energy at 0K	-323.511275
Energy at 298.15K	-323.517924
HF Energy	-323.511275
Nuclear repulsion energy	275.688956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3719	69.76
2	A'	3228	3088	5.23
3	A'	3213	3074	11.31
4	A'	3191	3053	7.64
5	A'	3148	3012	31.54
6	A'	1672	1600	19.65
7	A'	1658	1586	20.46
8	A'	1544	1477	29.52
9	A'	1490	1425	110.87
10	A'	1387	1327	24.96
11	A'	1331	1274	30.06
12	A'	1300	1244	109.79
13	A'	1239	1185	39.35
14	A'	1197	1145	68.06
15	A'	1139	1090	9.35
16	A'	1077	1030	1.76
17	A'	1042	997	6.42
18	A'	853	816	8.07
19	A'	638	611	3.99
20	A'	559	535	6.15
21	A'	406	388	12.49
22	A"	1015	971	0.31
23	A"	959	917	1.98
24	A"	919	879	1.55
25	A"	836	799	28.73
26	A"	731	700	32.96
27	A"	530	507	0.42
28	A"	428	409	4.57
29	A"	357	341	105.03
30	A"	229	219	0.42

Atom	x (Å)	y (Å)
N1	-1.198	-1.155
C2	-1.173	0.172
C3	0.000	0.914
C4	1.211	0.243
C5	1.188	-1.137
C6	-0.033	-1.793
O7	0.011	2.273
H8	-2.136	0.675
H9	2.136	0.803
H10	2.109	-1.702
H11	-0.081	-2.874
H12	-0.890	2.602

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3270	2.3908	2.7852	2.3856	1.3288	3.6347	2.0559	3.8657	3.3517	2.0505	3.7691
C2	1.3270		1.3881	2.3851	2.6993	2.2721	2.4117	1.0863	3.3681	3.7791	3.2361	2.4462
C3	2.3908	1.3881		1.3844	2.3703	2.7076	1.3587	2.1494	2.1384	3.3603	3.7893	1.9077
C4	2.7852	2.3851	1.3844		1.3806	2.3862	2.3575	3.3747	1.0806	2.1425	3.3746	3.1584
C5	2.3856	2.6993	2.3703	1.3806		1.3854	3.6071	3.7854	2.1590	1.0805	2.1510	4.2772
C6	1.3288	2.2721	2.7076	2.3862	1.3854		4.0662	3.2426	3.3822	2.1433	1.0821	4.4777
O7	3.6347	2.4117	1.3587	2.3575	3.6071	4.0662		2.6769	2.5832	4.4942	5.1479	0.9594
H8	2.0559	1.0863	2.1494	3.3747	3.7854	3.2426	2.6769		4.2735	4.8648	4.1010	2.2949
H9	3.8657	3.3681	2.1384	1.0806	2.1590	3.3822	2.5832	4.2735		2.5048	4.2933	3.5199
H10	3.3517	3.7791	3.3603	2.1425	1.0805	2.1433	4.4942	4.8648	2.5048		2.4837	5.2453
H11	2.0505	3.2361	3.7893	3.3746	2.1510	1.0821	5.1479	4.1010	4.2933	2.4837		5.5354
H12	3.7691	2.4462	1.9077	3.1584	4.2772	4.4777	0.9594	2.2949	3.5199	5.2453	5.5354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.402	N1	C2	H8	116.484
N1	C6	C5	123.018	N1	C6	H11	116.156
C2	N1	C6	117.638	C2	C3	C4	118.688
C2	C3	O7	122.805	C3	C2	H8	120.115
C3	C4	C5	118.018	C3	C4	H9	119.837
C3	O7	H12	109.565	C4	C3	O7	118.506
C4	C5	C6	119.236	C4	C5	H10	120.550
C5	C4	H9	122.145	C5	C6	H11	120.826
C6	C5	H10	120.214

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

using model chemistry: wB97X-D/aug-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	-0.450
2	C	-0.636
3	C	0.975
4	C	-0.841
5	C	-0.256
6	C	-0.542
7	O	-0.702
8	H	0.698
9	H	0.682
10	H	0.328
11	H	0.596
12	H	0.148

	x	y	z	Total
	0.693	1.116	0.000	1.314
CHELPG
AIM
ESP

	x	y	z
x	11.347	-0.556	0.000
y	-0.556	12.816	0.000
z	0.000	0.000	6.310

<r²>	177.075
(<r²>)^1/2	13.307

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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