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	hartrees
Energy at 0K	-319.940645
Energy at 298.15K	-319.946923
Nuclear repulsion energy	273.076239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3104	3.20
2	A	3117	3066	1.01
3	A	3049	2999	25.21
4	A	3048	2998	6.74
5	A	2929	2881	2.73
6	A	1745	1716	129.25
7	A	1664	1637	46.37
8	A	1540	1515	93.44
9	A	1400	1377	30.16
10	A	1395	1372	21.61
11	A	1380	1357	18.33
12	A	1281	1260	12.39
13	A	1191	1172	14.51
14	A	1167	1148	5.39
15	A	1111	1093	44.59
16	A	1008	992	2.65
17	A	992	976	6.03
18	A	980	964	1.69
19	A	963	947	19.00
20	A	942	926	29.04
21	A	905	891	5.91
22	A	767	754	1.88
23	A	700	688	72.51
24	A	621	611	1.98
25	A	575	566	0.26
26	A	520	512	0.60
27	A	450	442	3.20
28	A	423	416	5.38
29	A	270	266	3.48
30	A	92	90	2.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.341	-1.257	0.218
C2	1.044	-0.046	0.026
C3	0.267	1.229	0.283
C4	-1.169	1.137	-0.096
C5	-1.745	-0.071	-0.223
C6	-0.948	-1.247	0.062
O7	2.227	-0.049	-0.309
H8	0.795	2.054	-0.227
H9	-1.737	2.064	-0.227
H10	-2.803	-0.190	-0.471
H11	-1.480	-2.203	0.184
H12	0.328	1.453	1.375

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4134	2.4873	2.8472	2.4398	1.2979	2.3010	3.3717	3.9428	3.3905	2.0520	2.9458
C2	1.4134		1.5146	2.5125	2.8010	2.3264	1.2292	2.1302	3.5005	3.8819	3.3238	2.1393
C3	2.4873	1.5146		1.4885	2.4489	2.7666	2.4128	1.1045	2.2306	3.4653	3.8517	1.1160
C4	2.8472	2.5125	1.4885		1.3443	2.3991	3.6031	2.1720	1.0956	2.1378	3.3651	2.1221
C5	2.4398	2.8010	2.4489	1.3443		1.4493	3.9732	3.3125	2.1357	1.0926	2.1859	3.0287
C6	1.2979	2.3264	2.7666	2.3991	1.4493		3.4134	3.7444	3.4165	2.2007	1.1004	3.2614
O7	2.3010	1.2292	2.4128	3.6031	3.9732	3.4134		2.5455	4.4926	5.0341	4.3153	2.9489
H8	3.3717	2.1302	1.1045	2.1720	3.3125	3.7444	2.5455		2.5321	4.2478	4.8441	1.7731
H9	3.9428	3.5005	2.2306	1.0956	2.1357	3.4165	4.4926	2.5321		2.5059	4.2943	2.6835
H10	3.3905	3.8819	3.4653	2.1378	1.0926	2.2007	5.0341	4.2478	2.5059		2.4956	3.9884
H11	2.0520	3.3238	3.8517	3.3651	2.1859	1.1004	4.3153	4.8441	4.2943	2.4956		4.2481
H12	2.9458	2.1393	1.1160	2.1221	3.0287	3.2614	2.9489	1.7731	2.6835	3.9884	4.2481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.269	N1	C2	O7	120.931
N1	C6	C5	125.183	N1	C6	H11	117.416
C2	N1	C6	118.126	C2	C3	C4	113.572
C2	C3	H8	107.817	C2	C3	H12	107.861
C3	C2	O7	122.791	C3	C4	C5	119.562
C3	C4	H9	118.562	C4	C3	H8	112.951
C4	C3	H12	108.284	C4	C5	C6	118.317
C4	C5	H10	122.292	C5	C4	H9	121.834
C5	C6	H11	117.379	C6	C5	H10	119.278
H8	C3	H12	105.975

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

using model chemistry: LSDA/3-21G

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	-0.448
2	C	0.502
3	C	-0.600
4	C	-0.140
5	C	-0.235
6	C	0.030
7	O	-0.375
8	H	0.275
9	H	0.236
10	H	0.221
11	H	0.241
12	H	0.292

	x	y	z	Total
	-4.046	2.357	0.544	4.714
CHELPG
AIM
ESP

	x	y	z
x	10.396	0.596	0.188
y	0.596	8.958	0.000
z	0.188	0.000	3.911

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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