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	hartrees
Energy at 0K	-323.145994
Energy at 298.15K	-323.152307
HF Energy	-322.823859
Nuclear repulsion energy	272.835460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3080	13.42
2	A	3217	3054	5.32
3	A	3163	3002	36.50
4	A	3139	2979	1.56
5	A	3040	2886	1.50
6	A	1800	1709	210.55
7	A	1715	1628	40.96
8	A	1615	1533	110.32
9	A	1473	1398	18.85
10	A	1452	1378	25.49
11	A	1428	1355	13.51
12	A	1352	1284	3.88
13	A	1235	1173	32.03
14	A	1198	1137	1.88
15	A	1163	1104	45.00
16	A	1024	972	1.51
17	A	1014	962	4.24
18	A	991	941	15.63
19	A	979	929	16.78
20	A	967	918	3.46
21	A	938	890	4.47
22	A	773	734	5.11
23	A	719	683	49.79
24	A	621	589	0.88
25	A	576	546	0.51
26	A	533	505	1.62
27	A	468	444	2.29
28	A	433	411	3.36
29	A	272	258	2.27
30	A	77	73	2.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.361	-1.282	0.085
C2	1.051	-0.045	0.014
C3	0.265	1.264	0.132
C4	-1.219	1.127	-0.024
C5	-1.779	-0.084	-0.088
C6	-0.920	-1.271	0.021
O7	2.249	-0.026	-0.118
H8	0.651	1.920	-0.766
H9	-1.815	2.030	-0.070
H10	-2.845	-0.229	-0.192
H11	-1.419	-2.237	0.061
H12	0.522	1.752	0.985

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4185	2.5480	2.8829	2.4588	1.2824	2.2772	3.3253	3.9659	3.3859	2.0198	3.1688
C2	1.4185		1.5316	2.5553	2.8329	2.3214	1.2053	2.1511	3.5394	3.9064	3.3028	2.1103
C3	2.5480	1.5316		1.4981	2.4583	2.8000	2.3799	1.1769	2.2252	3.4649	3.8850	1.0161
C4	2.8829	2.5553	1.4981		1.3361	2.4170	3.6560	2.1618	1.0830	2.1243	3.3710	2.1075
C5	2.4588	2.8329	2.4583	1.3361		1.4694	4.0293	3.2216	2.1149	1.0808	2.1878	3.1339
C6	1.2824	2.3214	2.8000	2.4170	1.4694		3.4079	3.6420	3.4216	2.1995	1.0879	3.4854
O7	2.2772	1.2053	2.3799	3.6560	4.0293	3.4079		2.5999	4.5546	5.0992	4.2868	2.7127
H8	3.3253	2.1511	1.1769	2.1618	3.2216	3.6420	2.5999		2.5637	4.1433	4.7161	1.7635
H9	3.9659	3.5394	2.2252	1.0830	2.1149	3.4216	4.5546	2.5637		2.4867	4.2877	2.5792
H10	3.3859	3.9064	3.4649	2.1243	1.0808	2.1995	5.0992	4.1433	2.4867		2.4759	4.0808
H11	2.0198	3.3028	3.8850	3.3710	2.1878	1.0879	4.2868	4.7161	4.2877	2.4759		4.5314
H12	3.1688	2.1103	1.0161	2.1075	3.1339	3.4854	2.7127	1.7635	2.5792	4.0808	4.5314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.418	N1	C2	O7	120.222
N1	C6	C5	126.505	N1	C6	H11	116.643
C2	N1	C6	118.432	C2	C3	C4	115.003
C2	C3	H8	104.393	C2	C3	H12	110.206
C3	C2	O7	120.349	C3	C4	C5	120.207
C3	C4	H9	118.222	C4	C3	H8	107.222
C4	C3	H12	112.496	C4	C5	C6	118.897
C4	C5	H10	122.683	C5	C4	H9	121.567
C5	C6	H11	116.849	C6	C5	H10	118.401
H8	C3	H12	106.823

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

using model chemistry: B2PLYP/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	-0.455
2	C	0.601
3	C	-0.434
4	C	-0.112
5	C	-0.177
6	C	0.072
7	O	-0.476
8	H	0.213
9	H	0.188
10	H	0.180
11	H	0.186
12	H	0.214

	x	y	z
x	10.602	0.499	0.161
y	0.499	9.301	-0.013
z	0.161	-0.013	4.409

<r²>	176.001
(<r²>)^1/2	13.267

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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