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	hartrees
Energy at 0K	-317.560038
Energy at 298.15K	-317.565774
Nuclear repulsion energy	267.672980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3454	3093	8.67
2	A	3419	3062	18.16
3	A	3395	3040	5.52
4	A	3353	3003	2.73
5	A	3268	2926	12.94
6	A	1812	1623	30.78
7	A	1777	1591	30.88
8	A	1594	1428	25.68
9	A	1553	1391	17.77
10	A	1466	1313	11.61
11	A	1402	1255	13.93
12	A	1368	1225	10.55
13	A	1225	1097	11.60
14	A	1211	1084	2.08
15	A	1123	1006	27.11
16	A	1041	932	6.73
17	A	1020	914	8.96
18	A	1013	907	6.27
19	A	992	888	4.62
20	A	939	841	11.74
21	A	910	815	3.51
22	A	741	663	3.65
23	A	716	641	43.25
24	A	608	545	1.14
25	A	562	503	0.69
26	A	520	466	0.17
27	A	443	396	2.02
28	A	404	362	1.85
29	A	247	221	2.31
30	A	95	85	1.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.367	-1.332	0.266
C2	1.057	-0.022	0.033
C3	0.245	1.270	0.337
C4	-1.191	1.147	-0.110
C5	-1.746	-0.075	-0.248
C6	-0.947	-1.273	0.061
O7	2.244	-0.021	-0.363
H8	0.749	2.130	-0.140
H9	-1.763	2.072	-0.289
H10	-2.795	-0.208	-0.545
H11	-1.498	-2.232	0.147
H12	0.274	1.446	1.435

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4991	2.6059	2.9528	2.5117	1.3312	2.3742	3.5071	4.0540	3.4529	2.0739	3.0160
C2	1.4991		1.5552	2.5380	2.8172	2.3623	1.2518	2.1808	3.5270	3.8997	3.3798	2.1755
C3	2.6059	1.5552		1.5095	2.4730	2.8215	2.4806	1.1052	2.2515	3.4937	3.9160	1.1122
C4	2.9528	2.5380	1.5095		1.3495	2.4382	3.6379	2.1754	1.1018	2.1443	3.4026	2.1497
C5	2.5117	2.8172	2.4730	1.3495		1.4722	3.9921	3.3317	2.1476	1.0987	2.2064	3.0372
C6	1.3312	2.3623	2.8215	2.4382	1.4722		3.4538	3.8074	3.4604	2.2175	1.1094	3.2816
O7	2.3742	1.2518	2.4806	3.6379	3.9921	3.4538		2.6299	4.5220	5.0463	4.3758	3.0446
H8	3.5071	2.1808	1.1052	2.1754	3.3317	3.8074	2.6299		2.5173	4.2654	4.9150	1.7811
H9	4.0540	3.5270	2.2515	1.1018	2.1476	3.4604	4.5220	2.5173		2.5155	4.3338	2.7406
H10	3.4529	3.8997	3.4937	2.1443	1.0987	2.2175	5.0463	4.2654	2.5155		2.5017	4.0090
H11	2.0739	3.3798	3.9160	3.4026	2.2064	1.1094	4.3758	4.9150	4.3338	2.5017		4.2806
H12	3.0160	2.1755	1.1122	2.1497	3.0372	3.2816	3.0446	1.7811	2.7406	4.0090	4.2806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.108	N1	C2	O7	119.047
N1	C6	C5	127.186	N1	C6	H11	116.069
C2	N1	C6	113.018	C2	C3	C4	111.803
C2	C3	H8	108.937	C2	C3	H12	108.142
C3	C2	O7	123.829	C3	C4	C5	119.656
C3	C4	H9	118.297	C4	C3	H8	111.672
C4	C3	H12	109.223	C4	C5	C6	119.496
C4	C5	H10	121.968	C5	C4	H9	122.029
C5	C6	H11	116.740	C6	C5	H10	118.484
H8	C3	H12	106.883

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)

using model chemistry: LSDA/STO-3G

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	-0.206
2	C	0.178
3	C	-0.205
4	C	-0.076
5	C	-0.117
6	C	-0.009
7	O	-0.143
8	H	0.121
9	H	0.110
10	H	0.110
11	H	0.111
12	H	0.127

	x	y	z	Total
	-2.644	2.039	0.239	3.347
CHELPG
AIM
ESP

	x	y	z
x	7.370	0.405	0.095
y	0.405	6.088	-0.012
z	0.095	-0.012	2.183

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (2(3H)-Pyridinone)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)