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	hartrees
Energy at 0K	-321.647003
Energy at 298.15K	-321.653625
HF Energy	-321.647003
Nuclear repulsion energy	274.405607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3050	24.21
2	A'	3330	3019	1.87
3	A'	3300	2991	13.15
4	A'	3171	2875	7.02
5	A'	1985	1800	278.83
6	A'	1870	1695	40.70
7	A'	1818	1648	2.17
8	A'	1550	1405	12.46
9	A'	1540	1396	5.85
10	A'	1478	1340	7.31
11	A'	1455	1319	3.77
12	A'	1355	1228	5.87
13	A'	1313	1190	3.69
14	A'	1093	991	18.28
15	A'	1026	930	10.61
16	A'	1002	908	3.06
17	A'	790	716	8.84
18	A'	628	569	4.54
19	A'	536	486	15.62
20	A'	482	437	18.79
21	A"	3199	2899	3.75
22	A"	1303	1181	6.14
23	A"	1119	1014	1.18
24	A"	1097	994	0.12
25	A"	961	871	2.45
26	A"	863	782	32.26
27	A"	605	548	6.54
28	A"	493	447	24.12
29	A"	315	286	6.41
30	A"	57	52	6.10

Atom	x (Å)	y (Å)	z (Å)
N1	1.302	-0.999	0.000
C2	1.260	0.252	0.000
C3	0.000	1.041	0.000
C4	-1.294	0.277	0.000
C5	-1.099	-1.201	0.000
C6	0.102	-1.735	0.000
O7	0.044	2.227	0.000
H8	2.179	0.809	0.000
H9	-1.869	0.598	0.864
H10	-1.964	-1.834	0.000
H11	0.241	-2.796	0.000
H12	-1.869	0.598	-0.864

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2522	2.4201	2.8934	2.4096	1.4078	3.4628	2.0095	3.6540	3.3715	2.0867	3.6540
C2	1.2522		1.4862	2.5543	2.7706	2.2997	2.3188	1.0745	3.2641	3.8402	3.2138	3.2641
C3	2.4201	1.4862		1.5028	2.4969	2.7773	1.1872	2.1911	2.1061	3.4817	3.8439	2.1061
C4	2.8934	2.5543	1.5028		1.4915	2.4489	2.3652	3.5137	1.0860	2.2148	3.4349	1.0860
C5	2.4096	2.7706	2.4969	1.4915		1.3138	3.6141	3.8452	2.1392	1.0719	2.0822	2.1392
C6	1.4078	2.2997	2.7773	2.4489	1.3138		3.9621	3.2839	3.1733	2.0685	1.0700	3.1733
O7	3.4628	2.3188	1.1872	2.3652	3.6141	3.9621		2.5626	2.6575	4.5306	5.0265	2.6575
H8	2.0095	1.0745	2.1911	3.5137	3.8452	3.2839	2.5626		4.1442	4.9143	4.0927	4.1442
H9	3.6540	3.2641	2.1061	1.0860	2.1392	3.1733	2.6575	4.1442		2.5823	4.0879	1.7284
H10	3.3715	3.8402	3.4817	2.2148	1.0719	2.0685	4.5306	4.9143	2.5823		2.4055	2.5823
H11	2.0867	3.2138	3.8439	3.4349	2.0822	1.0700	5.0265	4.0927	4.0879	2.4055		4.0879
H12	3.6540	3.2641	2.1061	1.0860	2.1392	3.1733	2.6575	4.1442	1.7284	2.5823	4.0879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.983	N1	C2	H8	119.265
N1	C6	C5	124.558	N1	C6	H11	114.045
C2	N1	C6	119.554	C2	C3	C4	117.424
C2	C3	O7	119.897	C3	C2	H8	116.752
C3	C4	C5	113.002	C3	C4	H9	107.794
C3	C4	H12	107.794	C4	C3	O7	122.680
C4	C5	C6	121.480	C4	C5	H10	118.627
C5	C4	H9	111.215	C5	C4	H12	111.215
C5	C6	H11	121.397	C6	C5	H10	119.893
H9	C4	H12	105.454

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: HF/Def2TZVPP

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	-0.312
2	C	0.030
3	C	0.338
4	C	-0.020
5	C	-0.125
6	C	0.049
7	O	-0.403
8	H	0.099
9	H	0.083
10	H	0.091
11	H	0.087
12	H	0.083

	x	y	z	Total
	-2.060	-1.880	0.000	2.789
CHELPG
AIM
ESP

	x	y	z
x	9.946	0.354	0.000
y	0.354	11.128	0.000
z	0.000	0.000	5.765

<r²>	176.627
(<r²>)^1/2	13.290

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)