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	hartrees
Energy at 0K	-323.597914
Energy at 298.15K	-323.604087
HF Energy	-323.597914
Nuclear repulsion energy	271.923359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3085	28.52
2	A'	3157	3057	3.19
3	A'	3121	3022	15.59
4	A'	3010	2914	2.35
5	A'	1735	1680	193.14
6	A'	1672	1619	18.27
7	A'	1585	1535	6.88
8	A'	1423	1378	0.05
9	A'	1406	1362	25.43
10	A'	1358	1315	0.12
11	A'	1323	1281	5.86
12	A'	1240	1201	6.14
13	A'	1213	1175	4.45
14	A'	1025	992	9.93
15	A'	962	932	7.82
16	A'	930	900	4.63
17	A'	739	716	13.21
18	A'	582	563	4.17
19	A'	495	479	15.92
20	A'	433	420	13.33
21	A"	3030	2934	0.85
22	A"	1180	1142	4.13
23	A"	996	965	1.83
24	A"	981	950	0.15
25	A"	867	839	0.78
26	A"	764	740	26.00
27	A"	546	528	8.01
28	A"	417	403	14.98
29	A"	273	264	1.92
30	A"	50	49	6.39

Atom	x (Å)	y (Å)	z (Å)
N1	1.316	-1.024	0.000
C2	1.260	0.253	0.000
C3	0.000	1.063	0.000
C4	-1.297	0.270	0.000
C5	-1.106	-1.216	0.000
C6	0.113	-1.763	0.000
O7	0.034	2.275	0.000
H8	2.184	0.831	0.000
H9	-1.884	0.584	0.870
H10	-1.987	-1.848	0.000
H11	0.260	-2.836	0.000
H12	-1.884	0.584	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2781	2.4673	2.9156	2.4290	1.4122	3.5392	2.0481	3.6852	3.4043	2.0972	3.6852
C2	1.2781		1.4984	2.5576	2.7848	2.3201	2.3648	1.0895	3.2792	3.8679	3.2469	3.2792
C3	2.4673	1.4984		1.5205	2.5329	2.8288	1.2125	2.1961	2.1296	3.5245	3.9076	2.1296
C4	2.9156	2.5576	1.5205		1.4976	2.4739	2.4073	3.5259	1.0958	2.2270	3.4738	1.0958
C5	2.4290	2.7848	2.5329	1.4976		1.3357	3.6723	3.8743	2.1454	1.0848	2.1187	2.1454
C6	1.4122	2.3201	2.8288	2.4739	1.3357		4.0393	3.3199	3.2022	2.1017	1.0825	3.2022
O7	3.5392	2.3648	1.2125	2.4073	3.6723	4.0393		2.5894	2.7012	4.5919	5.1160	2.7012
H8	2.0481	1.0895	2.1961	3.5259	3.8743	3.3199	2.5894		4.1670	4.9573	4.1412	4.1670
H9	3.6852	3.2792	2.1296	1.0958	2.1454	3.2022	2.7012	4.1670		2.5850	4.1290	1.7409
H10	3.4043	3.8679	3.5245	2.2270	1.0848	2.1017	4.5919	4.9573	2.5850		2.4547	2.5850
H11	2.0972	3.2469	3.9076	3.4738	2.1187	1.0825	5.1160	4.1412	4.1290	2.4547		4.1290
H12	3.6852	3.2792	2.1296	1.0958	2.1454	3.2022	2.7012	4.1670	1.7409	2.5850	4.1290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.215	N1	C2	H8	119.572
N1	C6	C5	124.219	N1	C6	H11	113.768
C2	N1	C6	119.091	C2	C3	C4	115.810
C2	C3	O7	121.101	C3	C2	H8	115.212
C3	C4	C5	114.112	C3	C4	H9	107.869
C3	C4	H12	107.869	C4	C3	O7	123.089
C4	C5	C6	121.553	C4	C5	H10	118.284
C5	C4	H9	110.681	C5	C4	H12	110.681
C5	C6	H11	122.013	C6	C5	H10	120.163
H9	C4	H12	105.190

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

using model chemistry: TPSSh/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	-0.157
2	C	-0.028
3	C	0.161
4	C	-0.065
5	C	-0.152
6	C	-0.029
7	O	-0.281
8	H	0.116
9	H	0.104
10	H	0.115
11	H	0.111
12	H	0.104

	x	y	z	Total
	-2.149	-1.918	0.000	2.881
CHELPG
AIM
ESP

	x	y	z
x	10.748	0.668	0.000
y	0.668	12.147	0.000
z	0.000	0.000	5.548

<r²>	178.879
(<r²>)^1/2	13.375

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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