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	hartrees
Energy at 0K	-321.826743
Energy at 298.15K	-321.832776
Nuclear repulsion energy	273.918733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3077	17.18
2	A	3092	3058	0.13
3	A	3043	3010	8.55
4	A	2979	2946	1.64
5	A	2929	2897	4.26
6	A	1742	1723	194.79
7	A	1654	1636	13.03
8	A	1579	1561	13.80
9	A	1381	1366	1.08
10	A	1309	1295	6.56
11	A	1298	1284	9.72
12	A	1289	1275	36.36
13	A	1223	1209	8.75
14	A	1178	1165	0.12
15	A	1111	1099	5.24
16	A	1026	1015	11.26
17	A	968	958	13.79
18	A	962	952	3.09
19	A	940	930	0.42
20	A	929	919	5.23
21	A	827	818	0.55
22	A	759	751	12.64
23	A	732	724	27.54
24	A	582	575	4.55
25	A	530	524	10.28
26	A	487	481	17.99
27	A	431	427	12.51
28	A	390	386	14.42
29	A	260	257	0.92
30	A	37	37	7.97

Atom	x (Å)	y (Å)	z (Å)
N1	-1.004	-1.306	0.011
C2	0.276	-1.238	0.051
C3	1.047	0.008	0.007
C4	0.243	1.268	0.060
C5	-1.213	1.085	-0.025
C6	-1.746	-0.141	-0.044
O7	2.261	-0.000	-0.074
H8	0.864	-2.166	0.081
H9	0.503	1.774	1.013
H10	-1.860	1.966	-0.062
H11	-2.828	-0.288	-0.101
H12	0.624	1.968	-0.705

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2822	2.4359	2.8606	2.4004	1.3823	3.5167	2.0576	3.5718	3.3826	2.0917	3.7253
C2	1.2822		1.4664	2.5071	2.7609	2.3028	2.3424	1.0990	3.1702	3.8524	3.2495	3.3125
C3	2.4359	1.4664		1.4966	2.5044	2.7984	1.2158	2.1833	2.1040	3.5057	3.8880	2.1279
C4	2.8606	2.5071	1.4966		1.4697	2.4402	2.3877	3.4907	1.1090	2.2182	3.4461	1.1046
C5	2.4004	2.7609	2.5044	1.4697		1.3376	3.6398	3.8599	2.1205	1.0931	2.1209	2.1481
C6	1.3823	2.3028	2.7984	2.4402	1.3376		4.0097	3.3061	3.1376	2.1103	1.0927	3.2407
O7	3.5167	2.3424	1.2158	2.3877	3.6398	4.0097		2.5819	2.7236	4.5655	5.0966	2.6369
H8	2.0576	1.0990	2.1833	3.4907	3.8599	3.3061	2.5819		4.0650	4.9512	4.1460	4.2152
H9	3.5718	3.1702	2.1040	1.1090	2.1205	3.1376	2.7236	4.0650		2.6024	4.0725	1.7326
H10	3.3826	3.8524	3.5057	2.2182	1.0931	2.1103	4.5655	4.9512	2.6024		2.4534	2.5651
H11	2.0917	3.2495	3.8880	3.4461	2.1209	1.0927	5.0966	4.1460	4.0725	2.4534		4.1671
H12	3.7253	3.3125	2.1279	1.1046	2.1481	3.2407	2.6369	4.2152	1.7326	2.5651	4.1671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.671	N1	C2	H8	119.367
N1	C6	C5	123.898	N1	C6	H11	114.875
C2	N1	C6	119.554	C2	C3	C4	115.581
C2	C3	O7	121.405	C3	C2	H8	115.916
C3	C4	C5	115.188	C3	C4	H9	106.760
C3	C4	H12	108.843	C4	C3	O7	123.013
C4	C5	C6	120.669	C4	C5	H10	119.159
C5	C4	H9	109.846	C5	C4	H12	112.344
C5	C6	H11	121.226	C6	C5	H10	120.167
H9	C4	H12	103.024

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

using model chemistry: LSDA/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	-0.105
2	C	-0.088
3	C	0.108
4	C	-0.178
5	C	-0.159
6	C	-0.071
7	O	-0.228
8	H	0.140
9	H	0.157
10	H	0.143
11	H	0.130
12	H	0.151

	x	y	z	Total
	-2.019	2.323	0.248	3.088
CHELPG
AIM
ESP

	x	y	z
x	12.423	-0.748	0.059
y	-0.748	10.987	-0.005
z	0.059	-0.005	5.649

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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