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	hartrees
Energy at 0K	-321.546016
Energy at 298.15K	-321.552339
Nuclear repulsion energy	270.938978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3107	19.52
2	A'	3207	3063	2.58
3	A'	3176	3033	13.57
4	A'	3048	2910	1.76
5	A'	1737	1659	98.56
6	A'	1687	1611	33.10
7	A'	1610	1537	2.43
8	A'	1446	1381	31.20
9	A'	1437	1372	6.12
10	A'	1369	1307	0.68
11	A'	1345	1284	7.70
12	A'	1261	1204	0.64
13	A'	1208	1153	15.22
14	A'	1038	991	4.94
15	A'	976	932	10.21
16	A'	908	867	4.90
17	A'	736	703	12.30
18	A'	597	570	4.72
19	A'	497	475	13.64
20	A'	432	412	11.44
21	A"	3075	2936	0.01
22	A"	1253	1196	3.80
23	A"	1045	998	5.01
24	A"	1026	980	1.61
25	A"	891	851	0.30
26	A"	804	768	36.86
27	A"	571	546	18.28
28	A"	462	441	16.43
29	A"	287	274	0.28
30	A"	80	77	5.08

Atom	x (Å)	y (Å)	z (Å)
N1	1.320	-1.018	0.000
C2	1.251	0.269	0.000
C3	0.000	1.062	0.000
C4	-1.287	0.254	0.000
C5	-1.100	-1.230	0.000
C6	0.118	-1.777	0.000
O7	0.021	2.297	0.000
H8	2.166	0.855	0.000
H9	-1.879	0.562	0.874
H10	-1.985	-1.855	0.000
H11	0.269	-2.847	0.000
H12	-1.879	0.562	-0.874

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2881	2.4638	2.9009	2.4293	1.4216	3.5604	2.0551	3.6733	3.4100	2.1096	3.6733
C2	1.2881		1.4820	2.5384	2.7880	2.3384	2.3726	1.0865	3.2631	3.8711	3.2666	3.2631
C3	2.4638	1.4820		1.5196	2.5422	2.8419	1.2347	2.1758	2.1316	3.5285	3.9186	2.1316
C4	2.9009	2.5384	1.5196		1.4956	2.4700	2.4254	3.5048	1.0998	2.2214	3.4697	1.0998
C5	2.4293	2.7880	2.5422	1.4956		1.3355	3.7003	3.8745	2.1405	1.0839	2.1189	2.1405
C6	1.4216	2.3384	2.8419	2.4700	1.3355		4.0752	3.3349	3.1975	2.1053	1.0805	3.1975
O7	3.5604	2.3726	1.2347	2.4254	3.7003	4.0752		2.5846	2.7169	4.6108	5.1499	2.7169
H8	2.0551	1.0865	2.1758	3.5048	3.8745	3.3349	2.5846		4.1483	4.9575	4.1597	4.1483
H9	3.6733	3.2631	2.1316	1.0998	2.1405	3.1975	2.7169	4.1483		2.5722	4.1231	1.7489
H10	3.4100	3.8711	3.5285	2.2214	1.0839	2.1053	4.6108	4.9575	2.5722		2.4635	2.5722
H11	2.1096	3.2666	3.9186	3.4697	2.1189	1.0805	5.1499	4.1597	4.1231	2.4635		4.1231
H12	3.6733	3.2631	2.1316	1.0998	2.1405	3.1975	2.7169	4.1483	1.7489	2.5722	4.1231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.449	N1	C2	H8	119.624
N1	C6	C5	123.521	N1	C6	H11	114.252
C2	N1	C6	119.221	C2	C3	C4	115.483
C2	C3	O7	121.426	C3	C2	H8	114.927
C3	C4	C5	114.940	C3	C4	H9	107.859
C3	C4	H12	107.859	C4	C3	O7	123.091
C4	C5	C6	121.385	C4	C5	H10	118.014
C5	C4	H9	110.188	C5	C4	H12	110.188
C5	C6	H11	122.226	C6	C5	H10	120.601
H9	C4	H12	105.331

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

using model chemistry: B1B95/3-21G*

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	-0.505
2	C	0.052
3	C	0.387
4	C	-0.557
5	C	-0.203
6	C	-0.016
7	O	-0.456
8	H	0.256
9	H	0.284
10	H	0.230
11	H	0.242
12	H	0.284

	x	y	z	Total
	-2.384	-1.771	0.000	2.970
CHELPG
AIM
ESP

	x	y	z
x	8.900	0.685	0.000
y	0.685	10.343	0.000
z	0.000	0.000	3.534

<r²>	179.944
(<r²>)^1/2	13.414

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

using model chemistry: B1B95/3-21G*

States and conformations

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