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	hartrees
Energy at 0K	-323.510149
Energy at 298.15K	-323.516460
HF Energy	-323.510149
Nuclear repulsion energy	270.698437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3090	6.96
2	A'	3164	3045	13.44
3	A'	3145	3027	21.75
4	A'	3014	2901	6.24
5	A'	1727	1662	251.25
6	A'	1686	1623	34.93
7	A'	1662	1599	7.52
8	A'	1433	1379	19.13
9	A'	1422	1369	10.35
10	A'	1374	1323	3.31
11	A'	1346	1296	4.34
12	A'	1284	1236	12.18
13	A'	1165	1121	3.19
14	A'	1018	979	10.98
15	A'	962	926	15.60
16	A'	886	853	6.78
17	A'	765	736	6.42
18	A'	564	543	5.44
19	A'	512	493	8.24
20	A'	430	414	19.01
21	A"	3032	2918	2.63
22	A"	1241	1195	0.13
23	A"	1025	987	2.80
24	A"	982	945	20.74
25	A"	924	889	0.01
26	A"	802	772	24.80
27	A"	577	556	10.69
28	A"	367	353	12.17
29	A"	310	299	10.78
30	A"	112	107	0.51

Atom	x (Å)	y (Å)	z (Å)
N1	-1.276	-1.039	0.000
C2	-1.242	0.238	0.000
C3	0.000	1.098	0.000
C4	1.272	0.351	0.000
C5	1.251	-0.996	0.000
C6	-0.029	-1.780	0.000
O7	-0.083	2.320	0.000
H8	-2.182	0.794	0.000
H9	2.192	0.930	0.000
H10	2.175	-1.573	0.000
H11	-0.052	-2.451	0.870
H12	-0.052	-2.451	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2780	2.4895	2.9034	2.5273	1.4507	3.5647	2.0450	3.9881	3.4926	2.0611	2.0611
C2	1.2780		1.5102	2.5165	2.7810	2.3541	2.3822	1.0927	3.5023	3.8672	3.0664	3.0664
C3	2.4895	1.5102		1.4753	2.4390	2.8777	1.2245	2.2033	2.1983	3.4448	3.6545	3.6545
C4	2.9034	2.5165	1.4753		1.3474	2.4966	2.3899	3.4829	1.0862	2.1256	3.2194	3.2194
C5	2.5273	2.7810	2.4390	1.3474		1.5002	3.5738	3.8716	2.1434	1.0900	2.1381	2.1381
C6	1.4507	2.3541	2.8777	2.4966	1.5002		4.0996	3.3558	3.5029	2.2136	1.0992	1.0992
O7	3.5647	2.3822	1.2245	2.3899	3.5738	4.0996		2.5951	2.6659	4.5003	4.8495	4.8495
H8	2.0450	1.0927	2.2033	3.4829	3.8716	3.3558	2.5951		4.3762	4.9590	3.9780	3.9780
H9	3.9881	3.5023	2.1983	1.0862	2.1434	3.5029	2.6659	4.3762		2.5028	4.1499	4.1499
H10	3.4926	3.8672	3.4448	2.1256	1.0900	2.2136	4.5003	4.9590	2.5028		2.5474	2.5474
H11	2.0611	3.0664	3.6545	3.2194	2.1381	1.0992	4.8495	3.9780	4.1499	2.5474		1.7399
H12	2.0611	3.0664	3.6545	3.2194	2.1381	1.0992	4.8495	3.9780	4.1499	2.5474	1.7399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.266	N1	C2	H8	119.019
N1	C6	C5	117.835	N1	C6	H11	107.054
N1	C6	H12	107.054	C2	N1	C6	119.119
C2	C3	C4	114.886	C2	C3	O7	120.820
C3	N1	H8	57.139	C3	C4	C5	119.481
C3	C4	H9	117.421	C4	C3	O7	124.294
C4	C5	C6	122.413	C4	C5	H10	121.041
C5	C4	H9	123.098	C5	C6	H11	109.714
C5	C6	H12	109.714	C6	C5	H10	116.545
H11	C6	H12	104.640

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: TPSSh/6-31+G**

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	-0.094
2	C	-0.021
3	C	0.098
4	C	0.013
5	C	0.120
6	C	-0.554
7	O	-0.456
8	H	0.169
9	H	0.174
10	H	0.168
11	H	0.192
12	H	0.192

	x	y	z	Total
	2.085	-3.425	0.000	4.010
CHELPG
AIM
ESP

	x	y	z
x	9.578	-0.621	0.000
y	-0.621	14.367	0.000
z	0.000	0.000	5.903

<r²>	181.264
(<r²>)^1/2	13.463

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)