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	hartrees
Energy at 0K	-323.391840
Energy at 298.15K	-323.397991
HF Energy	-323.391840
Nuclear repulsion energy	272.021608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3100	10.11
2	A'	3104	3061	12.51
3	A'	3011	2969	53.20
4	A'	2941	2900	6.45
5	A'	1707	1683	203.35
6	A'	1663	1640	87.47
7	A'	1608	1585	80.56
8	A'	1397	1378	0.12
9	A'	1380	1361	39.15
10	A'	1372	1353	30.23
11	A'	1334	1316	11.92
12	A'	1194	1177	44.82
13	A'	1111	1096	45.18
14	A'	979	965	1.94
15	A'	935	922	18.31
16	A'	869	857	8.54
17	A'	751	740	12.00
18	A'	582	574	0.30
19	A'	534	527	1.41
20	A'	464	457	2.43
21	A"	2952	2911	3.92
22	A"	1171	1155	0.00
23	A"	1006	992	1.38
24	A"	971	957	8.79
25	A"	855	843	20.29
26	A"	768	757	12.19
27	A"	585	577	6.32
28	A"	359	354	1.45
29	A"	294	290	3.00
30	A"	35	34	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-1.262	0.396	0.000
C2	0.000	1.085	0.000
C3	1.245	0.289	0.000
C4	1.228	-1.051	0.000
C5	-0.064	-1.789	0.000
C6	-1.259	-0.884	0.000
O7	0.015	2.303	0.000
H8	2.171	0.856	0.000
H9	2.150	-1.628	0.000
H10	-0.134	-2.467	0.867
H11	-2.236	-1.381	0.000
H12	-0.134	-2.467	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4379	2.5091	2.8792	2.4914	1.2795	2.2950	3.4632	3.9668	3.1964	2.0264	3.1964
C2	1.4379		1.4780	2.4638	2.8752	2.3374	1.2175	2.1828	3.4617	3.6587	3.3292	3.6587
C3	2.5091	1.4780		1.3399	2.4564	2.7654	2.3597	1.0856	2.1195	3.2010	3.8612	3.2010
C4	2.8792	2.4638	1.3399		1.4883	2.4926	3.5660	2.1273	1.0880	2.1470	3.4798	2.1470
C5	2.4914	2.8752	2.4564	1.4883		1.4990	4.0927	3.4632	2.2207	1.1025	2.2099	1.1025
C6	1.2795	2.3374	2.7654	2.4926	1.4990		3.4319	3.8461	3.4897	2.1269	1.0963	2.1269
O7	2.2950	1.2175	2.3597	3.5660	4.0927	3.4319		2.5961	4.4728	4.8498	4.3172	4.8498
H8	3.4632	2.1828	1.0856	2.1273	3.4632	3.8461	2.5961		2.4837	4.1355	4.9424	4.1355
H9	3.9668	3.4617	2.1195	1.0880	2.2207	3.4897	4.4728	2.4837		2.5831	4.3936	2.5831
H10	3.1964	3.6587	3.2010	2.1470	1.1025	2.1269	4.8498	4.1355	2.5831		2.5203	1.7340
H11	2.0264	3.3292	3.8612	3.4798	2.2099	1.0963	4.3172	4.9424	4.3936	2.5203		2.5203
H12	3.1964	3.6587	3.2010	2.1470	1.1025	2.1269	4.8498	4.1355	2.5831	1.7340	2.5203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.957	N1	C2	O7	119.294
N1	C6	C5	127.320	N1	C6	H11	116.679
C2	N1	C6	118.363	C2	C3	C4	121.773
C2	C3	H8	115.931	C3	C2	O7	121.749
C3	C4	C5	120.511	C3	C4	H9	121.174
C4	C3	H8	122.296	C4	C5	C6	113.075
C4	C5	H10	110.988	C4	C5	H12	110.988
C5	C4	H9	118.315	C5	C6	H11	116.000
C6	C5	H10	108.670	C6	C5	H12	108.670
H10	C5	H12	104.024

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: B97D3/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	-0.128
2	C	0.209
3	C	-0.158
4	C	-0.098
5	C	-0.093
6	C	-0.028
7	O	-0.258
8	H	0.124
9	H	0.115
10	H	0.099
11	H	0.116
12	H	0.099

	x	y	z	Total
	1.448	-5.537	0.000	5.723
CHELPG
AIM
ESP

	x	y	z
x	9.554	0.336	0.000
y	0.336	13.735	0.000
z	0.000	0.000	5.568

<r²>	179.447
(<r²>)^1/2	13.396

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)