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	hartrees
Energy at 0K	-323.496881
Energy at 298.15K	-323.503120
HF Energy	-323.496881
Nuclear repulsion energy	272.487185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3086	18.75
2	A	3184	3055	9.18
3	A	3130	3003	43.01
4	A	3103	2977	2.51
5	A	3004	2882	2.23
6	A	1792	1719	216.25
7	A	1705	1636	50.26
8	A	1596	1531	128.27
9	A	1453	1394	19.67
10	A	1442	1384	24.32
11	A	1419	1361	15.88
12	A	1335	1281	2.86
13	A	1217	1168	26.62
14	A	1185	1137	2.91
15	A	1149	1102	49.86
16	A	1017	976	0.75
17	A	1006	965	4.76
18	A	993	952	2.36
19	A	972	932	28.94
20	A	956	917	3.32
21	A	924	886	4.58
22	A	766	735	4.20
23	A	711	682	48.26
24	A	605	580	1.24
25	A	567	544	0.27
26	A	521	500	1.70
27	A	459	441	2.40
28	A	427	410	4.02
29	A	265	254	2.42
30	A	73	70	2.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.365	-1.284	0.097
C2	1.057	-0.044	0.012
C3	0.260	1.267	0.123
C4	-1.224	1.131	-0.042
C5	-1.785	-0.089	-0.097
C6	-0.924	-1.274	0.029
O7	2.261	-0.025	-0.138
H8	0.676	1.972	-0.606
H9	-1.822	2.039	-0.101
H10	-2.856	-0.239	-0.205
H11	-1.427	-2.244	0.077
H12	0.480	1.708	1.108

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4228	2.5539	2.8950	2.4681	1.2913	2.2878	3.3459	3.9837	3.4001	2.0337	3.1606
C2	1.4228		1.5385	2.5672	2.8452	2.3321	1.2130	2.1430	3.5559	3.9240	3.3195	2.1454
C3	2.5539	1.5385		1.5003	2.4646	2.8050	2.3958	1.0963	2.2324	3.4764	3.8963	1.1007
C4	2.8950	2.5672	1.5003		1.3443	2.4243	3.6733	2.1538	1.0887	2.1362	3.3834	2.1357
C5	2.4681	2.8452	2.4646	1.3443		1.4697	4.0470	3.2511	2.1287	1.0861	2.1912	3.1329
C6	1.2913	2.3321	2.8050	2.4243	1.4697		3.4252	3.6742	3.4347	2.2039	1.0943	3.4678
O7	2.2878	1.2130	2.3958	3.6733	4.0470	3.4252		2.5919	4.5754	5.1216	4.3099	2.7793
H8	3.3459	2.1430	1.0963	2.1538	3.2511	3.6742	2.5919		2.5502	4.1863	4.7612	1.7452
H9	3.9837	3.5559	2.2324	1.0887	2.1287	3.4347	4.5754	2.5502		2.5031	4.3050	2.6215
H10	3.4001	3.9240	3.4764	2.1362	1.0861	2.2039	5.1216	4.1863	2.5031		2.4783	4.0792
H11	2.0337	3.3195	3.8963	3.3834	2.1912	1.0943	4.3099	4.7612	4.3050	2.4783		4.5079
H12	3.1606	2.1454	1.1007	2.1357	3.1329	3.4678	2.7793	1.7452	2.6215	4.0792	4.5079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.131	N1	C2	O7	120.243
N1	C6	C5	126.611	N1	C6	H11	116.718
C2	N1	C6	118.381	C2	C3	C4	115.296
C2	C3	H8	107.658	C2	C3	H12	107.597
C3	C2	O7	120.625	C3	C4	C5	119.998
C3	C4	H9	118.277	C4	C3	H8	111.134
C4	C3	H12	109.435	C4	C5	C6	118.912
C4	C5	H10	122.681	C5	C4	H9	121.718
C5	C6	H11	116.670	C6	C5	H10	118.386
H8	C3	H12	105.183

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)

using model chemistry: TPSSh/6-31G*

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	-0.417
2	C	0.554
3	C	-0.451
4	C	-0.112
5	C	-0.156
6	C	0.043
7	O	-0.436
8	H	0.217
9	H	0.184
10	H	0.175
11	H	0.181
12	H	0.220

	x	y	z	Total
	-4.500	2.208	0.430	5.031
CHELPG
AIM
ESP

	x	y	z
x	10.964	0.464	0.156
y	0.464	9.619	-0.007
z	0.156	-0.007	4.437

<r²>	176.348
(<r²>)^1/2	13.280

All results from a given calculation for C5H5NO (2(3H)-Pyridinone)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)