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	hartrees
Energy at 0K	-321.734830
Energy at 298.15K	-321.740946
Nuclear repulsion energy	273.160564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3094	1.72
2	A'	3105	3058	4.92
3	A'	3018	2973	28.71
4	A'	2938	2894	0.69
5	A'	1750	1723	248.46
6	A'	1701	1676	109.72
7	A'	1650	1625	52.36
8	A'	1384	1363	37.03
9	A'	1367	1347	24.10
10	A'	1333	1313	52.50
11	A'	1326	1306	10.94
12	A'	1207	1189	52.11
13	A'	1105	1089	15.20
14	A'	984	969	5.25
15	A'	939	925	15.13
16	A'	901	888	10.42
17	A'	795	783	6.45
18	A'	582	574	0.12
19	A'	538	530	1.56
20	A'	459	452	3.13
21	A"	2959	2915	0.11
22	A"	1132	1115	0.01
23	A"	988	973	1.41
24	A"	951	937	10.46
25	A"	844	832	24.53
26	A"	758	747	13.38
27	A"	575	567	9.94
28	A"	359	354	1.22
29	A"	292	287	5.31
30	A"	35	34	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.246	0.400	0.000
C2	0.000	1.074	0.000
C3	1.236	0.289	0.000
C4	1.215	-1.053	0.000
C5	-0.069	-1.776	0.000
C6	-1.252	-0.881	0.000
O7	0.019	2.295	0.000
H8	2.168	0.865	0.000
H9	2.147	-1.634	0.000
H10	-0.145	-2.465	0.869
H11	-2.241	-1.375	0.000
H12	-0.145	-2.465	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4166	2.4850	2.8581	2.4736	1.2811	2.2793	3.4457	3.9557	3.1902	2.0343	3.1902
C2	1.4166		1.4643	2.4493	2.8503	2.3213	1.2220	2.1779	3.4554	3.6469	3.3191	3.6469
C3	2.4850	1.4643		1.3421	2.4429	2.7495	2.3467	1.0956	2.1276	3.2012	3.8550	3.2012
C4	2.8581	2.4493	1.3421		1.4739	2.4729	3.5556	2.1421	1.0978	2.1445	3.4714	2.1445
C5	2.4736	2.8503	2.4429	1.4739		1.4828	4.0723	3.4615	2.2204	1.1120	2.2088	1.1120
C6	1.2811	2.3213	2.7495	2.4729	1.4828		3.4216	3.8400	3.4808	2.1191	1.1056	2.1191
O7	2.2793	1.2220	2.3467	3.5556	4.0723	3.4216		2.5809	4.4684	4.8421	4.3103	4.8421
H8	3.4457	2.1779	1.0956	2.1421	3.4615	3.8400	2.5809		2.4997	4.1470	4.9456	4.1470
H9	3.9557	3.4554	2.1276	1.0978	2.2204	3.4808	4.4684	2.4997		2.5877	4.3955	2.5877
H10	3.1902	3.6469	3.2012	2.1445	1.1120	2.1191	4.8421	4.1470	2.5877		2.5182	1.7388
H11	2.0343	3.3191	3.8550	3.4714	2.2088	1.1056	4.3103	4.9456	4.3955	2.5182		2.5182
H12	3.1902	3.6469	3.2012	2.1445	1.1120	2.1191	4.8421	4.1470	2.5877	1.7388	2.5182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.197	N1	C2	O7	119.310
N1	C6	C5	126.858	N1	C6	H11	116.746
C2	N1	C6	118.652	C2	C3	C4	121.498
C2	C3	H8	115.843	C3	C2	O7	121.493
C3	C4	C5	120.274	C3	C4	H9	121.055
C4	C3	H8	122.659	C4	C5	C6	113.520
C4	C5	H10	111.290	C4	C5	H12	111.290
C5	C4	H9	118.671	C5	C6	H11	116.396
C6	C5	H10	108.658	C6	C5	H12	108.658
H10	C5	H12	102.850

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

using model chemistry: LSDA/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	-0.116
2	C	-0.046
3	C	0.274
4	C	-0.205
5	C	-0.425
6	C	-0.081
7	O	-0.383
8	H	0.179
9	H	0.177
10	H	0.228
11	H	0.170
12	H	0.228

	x	y	z	Total
	1.602	-6.179	0.000	6.383
CHELPG
AIM
ESP

	x	y	z
x	9.767	0.230	0.000
y	0.230	14.582	0.000
z	0.000	0.000	6.030

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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