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	hartrees
Energy at 0K	-323.521731
Energy at 298.15K	-323.527990
HF Energy	-323.521731
Nuclear repulsion energy	272.215215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3089	8.91
2	A'	3162	3051	10.77
3	A'	3076	2969	44.49
4	A'	2994	2890	6.72
5	A'	1769	1707	214.42
6	A'	1708	1648	81.20
7	A'	1656	1598	57.72
8	A'	1432	1382	6.06
9	A'	1416	1366	28.40
10	A'	1402	1353	32.06
11	A'	1361	1313	8.56
12	A'	1221	1178	52.85
13	A'	1131	1091	33.83
14	A'	994	960	1.66
15	A'	947	914	17.31
16	A'	885	854	6.97
17	A'	772	745	7.56
18	A'	581	561	0.33
19	A'	535	516	1.95
20	A'	457	441	2.82
21	A"	3012	2906	4.70
22	A"	1193	1151	0.00
23	A"	1035	998	1.07
24	A"	1002	967	8.51
25	A"	876	845	19.43
26	A"	793	765	11.30
27	A"	601	580	3.92
28	A"	365	352	1.49
29	A"	303	292	2.98
30	A"	63	60	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.261	0.401	0.000
C2	0.000	1.083	0.000
C3	1.246	0.287	0.000
C4	1.228	-1.051	0.000
C5	-0.066	-1.792	0.000
C6	-1.259	-0.878	0.000
O7	0.016	2.297	0.000
H8	2.168	0.859	0.000
H9	2.149	-1.630	0.000
H10	-0.136	-2.466	0.868
H11	-2.235	-1.372	0.000
H12	-0.136	-2.466	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4334	2.5097	2.8820	2.4971	1.2790	2.2855	3.4591	3.9688	3.1996	2.0230	3.1996
C2	1.4334		1.4786	2.4621	2.8749	2.3298	1.2143	2.1792	3.4606	3.6555	3.3198	3.6555
C3	2.5097	1.4786		1.3380	2.4578	2.7622	2.3570	1.0847	2.1186	3.2000	3.8563	3.2000
C4	2.8820	2.4621	1.3380		1.4911	2.4929	3.5610	2.1286	1.0873	2.1486	3.4784	2.1486
C5	2.4971	2.8749	2.4578	1.4911		1.5023	4.0892	3.4662	2.2207	1.1015	2.2094	1.1015
C6	1.2790	2.3298	2.7622	2.4929	1.5023		3.4209	3.8413	3.4893	2.1295	1.0945	2.1295
O7	2.2855	1.2143	2.3570	3.5610	4.0892	3.4209		2.5884	4.4689	4.8434	4.3041	4.8434
H8	3.4591	2.1792	1.0847	2.1286	3.4662	3.8413	2.5884		2.4889	4.1369	4.9358	4.1369
H9	3.9688	3.4606	2.1186	1.0873	2.2207	3.4893	4.4689	2.4889		2.5832	4.3916	2.5832
H10	3.1996	3.6555	3.2000	2.1486	1.1015	2.1295	4.8434	4.1369	2.5832		2.5212	1.7368
H11	2.0230	3.3198	3.8563	3.4784	2.2094	1.0945	4.3041	4.9358	4.3916	2.5212		2.5212
H12	3.1996	3.6555	3.2000	2.1486	1.1015	2.1295	4.8434	4.1369	2.5832	1.7368	2.5212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.041	N1	C2	O7	119.122
N1	C6	C5	127.563	N1	C6	H11	116.720
C2	N1	C6	118.284	C2	C3	C4	121.805
C2	C3	H8	115.598	C3	C2	O7	121.837
C3	C4	C5	120.530	C3	C4	H9	121.400
C4	C3	H8	122.597	C4	C5	C6	112.777
C4	C5	H10	111.042	C4	C5	H12	111.042
C5	C4	H9	118.070	C5	C6	H11	115.717
C6	C5	H10	108.763	C6	C5	H12	108.763
H10	C5	H12	104.060

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)