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	hartrees
Energy at 0K	-323.651247
Energy at 298.15K	-323.657930
HF Energy	-323.651247
Nuclear repulsion energy	275.445541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3465	51.09
2	A'	3221	3118	4.55
3	A'	3207	3105	3.56
4	A'	3191	3090	2.97
5	A'	3160	3060	12.49
6	A'	1747	1692	555.53
7	A'	1657	1605	44.88
8	A'	1578	1528	46.63
9	A'	1492	1444	1.24
10	A'	1452	1406	5.90
11	A'	1388	1344	2.75
12	A'	1237	1197	21.40
13	A'	1221	1182	6.02
14	A'	1160	1124	17.91
15	A'	1107	1072	16.52
16	A'	1019	987	3.41
17	A'	998	967	13.02
18	A'	815	789	7.56
19	A'	608	589	0.70
20	A'	538	521	5.96
21	A'	446	432	6.58
22	A"	1012	980	0.05
23	A"	948	918	0.08
24	A"	861	833	13.95
25	A"	772	747	69.67
26	A"	741	717	0.63
27	A"	709	687	35.20
28	A"	486	470	35.66
29	A"	388	376	1.19
30	A"	172	166	2.70

Atom	x (Å)	y (Å)
N1	-1.136	0.245
C2	0.000	1.068
C3	1.246	0.310
C4	1.259	-1.048
C5	0.045	-1.803
C6	-1.127	-1.121
O7	-0.111	2.285
H8	2.154	0.897
H9	2.204	-1.581
H10	0.056	-2.883
H11	-2.098	-1.599
H12	-2.016	0.742

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4023	2.3820	2.7212	2.3639	1.3661	2.2828	3.3534	3.8060	3.3469	2.0797	1.0105
C2	1.4023		1.4576	2.4618	2.8712	2.4617	1.2221	2.1604	3.4457	3.9508	3.3927	2.0417
C3	2.3820	1.4576		1.3585	2.4310	2.7706	2.3952	1.0813	2.1205	3.4076	3.8501	3.2894
C4	2.7212	2.4618	1.3585		1.4299	2.3866	3.6031	2.1413	1.0849	2.1940	3.4016	3.7316
C5	2.3639	2.8712	2.4310	1.4299		1.3554	4.0909	3.4265	2.1703	1.0796	2.1523	3.2744
C6	1.3661	2.4617	2.7706	2.3866	1.3554		3.5542	3.8516	3.3619	2.1216	1.0823	2.0642
O7	2.2828	1.2221	2.3952	3.6031	4.0909	3.5542		2.6555	4.5057	5.1701	4.3624	2.4513
H8	3.3534	2.1604	1.0813	2.1413	3.4265	3.8516	2.6555		2.4791	4.3232	4.9301	4.1721
H9	3.8060	3.4457	2.1205	1.0849	2.1703	3.3619	4.5057	2.4791		2.5114	4.3015	4.8164
H10	3.3469	3.9508	3.4076	2.1940	1.0796	2.1216	5.1701	4.3232	2.5114		2.5074	4.1747
H11	2.0797	3.3927	3.8501	3.4016	2.1523	1.0823	4.3624	4.9301	4.3015	2.5074		2.3420
H12	1.0105	2.0417	3.2894	3.7316	3.2744	2.0642	2.4513	4.1721	4.8164	4.1747	2.3420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.783	N1	C2	O7	120.726
N1	C6	C5	120.592	N1	C6	H11	115.808
C2	N1	C6	125.542	C2	N1	H12	114.624
C2	C3	C4	121.859	C2	C3	H8	115.829
C3	C2	O7	126.490	C3	C4	C5	121.322
C3	C4	H9	120.004	C4	C3	H8	122.312
C4	C5	C6	117.903	C4	C5	H10	121.294
C5	C4	H9	118.675	C5	C6	H11	123.600
C6	N1	H12	119.834	C6	C5	H10	120.803

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: TPSSh/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	-0.046
2	C	0.211
3	C	-0.168
4	C	-0.039
5	C	-0.165
6	C	0.006
7	O	-0.368
8	H	0.112
9	H	0.100
10	H	0.107
11	H	0.106
12	H	0.145

	x	y	z	Total
	-1.207	-4.004	0.000	4.182
CHELPG
AIM
ESP

	x	y	z
x	10.831	0.021	0.000
y	0.021	12.997	0.000
z	0.000	0.000	5.037

<r²>	176.409
(<r²>)^1/2	13.282

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)