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	hartrees
Energy at 0K	-321.609736
Energy at 298.15K	-321.616033
Nuclear repulsion energy	272.764234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3104	7.68
2	A	3131	3067	2.49
3	A	3086	3023	29.17
4	A	3039	2977	0.74
5	A	2934	2874	1.30
6	A	1714	1679	152.65
7	A	1677	1643	52.62
8	A	1566	1534	125.29
9	A	1409	1380	26.05
10	A	1388	1360	22.97
11	A	1380	1352	34.86
12	A	1300	1274	8.12
13	A	1202	1177	33.06
14	A	1154	1130	14.11
15	A	1134	1111	13.83
16	A	1024	1003	2.64
17	A	994	974	11.99
18	A	988	968	2.32
19	A	978	958	13.78
20	A	945	925	18.77
21	A	911	892	7.33
22	A	790	774	1.28
23	A	705	690	61.52
24	A	613	600	2.38
25	A	576	565	0.31
26	A	525	514	0.64
27	A	460	451	2.17
28	A	429	420	6.26
29	A	273	268	4.30
30	A	88	86	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.338	-1.262	0.193
C2	1.036	-0.052	0.027
C3	0.278	1.233	0.243
C4	-1.168	1.143	-0.081
C5	-1.756	-0.067	-0.197
C6	-0.960	-1.249	0.054
O7	2.238	-0.056	-0.272
H8	0.795	2.028	-0.324
H9	-1.741	2.071	-0.190
H10	-2.822	-0.178	-0.413
H11	-1.476	-2.213	0.164
H12	0.392	1.534	1.311

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4067	2.4961	2.8511	2.4422	1.3056	2.2976	3.3622	3.9475	3.3954	2.0488	3.0123
C2	1.4067		1.5076	2.5097	2.8011	2.3274	1.2383	2.1239	3.5029	3.8853	3.3169	2.1402
C3	2.4961	1.5076		1.4842	2.4534	2.7792	2.4018	1.1058	2.2286	3.4683	3.8675	1.1154
C4	2.8511	2.5097	1.4842		1.3508	2.4045	3.6157	2.1668	1.0964	2.1429	3.3795	2.1268
C5	2.4422	2.8011	2.4534	1.3508		1.4462	3.9943	3.3037	2.1389	1.0935	2.1939	3.0743
C6	1.3056	2.3274	2.7792	2.4045	1.4462		3.4283	3.7364	3.4193	2.1980	1.0998	3.3394
O7	2.2976	1.2383	2.4018	3.6157	3.9943	3.4283		2.5359	4.5128	5.0631	4.3171	2.9059
H8	3.3622	2.1239	1.1058	2.1668	3.3037	3.7364	2.5359		2.5399	4.2376	4.8362	1.7553
H9	3.9475	3.5029	2.2286	1.0964	2.1389	3.4193	4.5128	2.5399		2.5057	4.3074	2.6626
H10	3.3954	3.8853	3.4683	2.1429	1.0935	2.1980	5.0631	4.2376	2.5057		2.5072	4.0291
H11	2.0488	3.3169	3.8675	3.3795	2.1939	1.0998	4.3171	4.8362	4.3074	2.5072		4.3416
H12	3.0123	2.1402	1.1154	2.1268	3.0743	3.3394	2.9059	1.7553	2.6626	4.0291	4.3416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.811	N1	C2	O7	120.471
N1	C6	C5	125.043	N1	C6	H11	116.551
C2	N1	C6	118.159	C2	C3	C4	114.036
C2	C3	H8	107.723	C2	C3	H12	108.435
C3	C2	O7	121.714	C3	C4	C5	119.787
C3	C4	H9	118.674	C4	C3	H8	112.745
C4	C3	H12	108.972	C4	C5	C6	118.523
C4	C5	H10	122.151	C5	C4	H9	121.510
C5	C6	H11	118.388	C6	C5	H10	119.222
H8	C3	H12	104.420

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

using model chemistry: LSDA/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	-0.256
2	C	0.295
3	C	-0.463
4	C	-0.111
5	C	-0.096
6	C	-0.065
7	O	-0.325
8	H	0.233
9	H	0.184
10	H	0.174
11	H	0.187
12	H	0.244

	x	y	z	Total
	-4.758	2.644	0.546	5.470
CHELPG
AIM
ESP

	x	y	z
x	11.279	0.495	0.123
y	0.495	9.572	0.001
z	0.123	0.001	4.299

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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