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	hartrees
Energy at 0K	-321.721052
Energy at 298.15K	-321.727031
Nuclear repulsion energy	273.239260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3074	18.41
2	A	3105	3055	0.47
3	A	3057	3008	9.00
4	A	2986	2938	1.03
5	A	2946	2899	2.91
6	A	1766	1738	165.69
7	A	1660	1634	13.16
8	A	1593	1568	14.11
9	A	1377	1355	0.84
10	A	1310	1289	6.39
11	A	1298	1278	16.63
12	A	1288	1267	24.16
13	A	1214	1195	8.71
14	A	1181	1162	0.15
15	A	1107	1090	4.27
16	A	1025	1009	8.76
17	A	967	951	12.78
18	A	956	941	2.41
19	A	946	931	0.27
20	A	922	908	7.04
21	A	830	817	0.17
22	A	757	745	11.23
23	A	735	723	19.88
24	A	579	569	4.18
25	A	526	518	8.46
26	A	486	479	15.88
27	A	424	417	12.12
28	A	388	381	14.44
29	A	261	256	0.48
30	A	30	29	7.43

Atom	x (Å)	y (Å)	z (Å)
N1	-1.010	-1.310	0.007
C2	0.273	-1.239	0.033
C3	1.053	0.007	0.004
C4	0.245	1.275	0.040
C5	-1.216	1.088	-0.018
C6	-1.750	-0.142	-0.029
O7	2.268	-0.006	-0.048
H8	0.864	-2.168	0.051
H9	0.525	1.817	0.968
H10	-1.863	1.972	-0.043
H11	-2.835	-0.290	-0.066
H12	0.609	1.950	-0.759

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2854	2.4471	2.8730	2.4071	1.3832	3.5277	2.0618	3.6132	3.3914	2.0922	3.7193
C2	1.2854		1.4698	2.5137	2.7637	2.3028	2.3461	1.1014	3.2057	3.8576	3.2517	3.3029
C3	2.4471	1.4698		1.5041	2.5140	2.8076	1.2158	2.1836	2.1181	3.5169	3.9000	2.1345
C4	2.8730	2.5137	1.5041		1.4740	2.4480	2.3956	3.4982	1.1109	2.2217	3.4559	1.1079
C5	2.4071	2.7637	2.5140	1.4740		1.3414	3.6518	3.8651	2.1296	1.0954	2.1265	2.1499
C6	1.3832	2.3028	2.8076	2.4480	1.3414		4.0204	3.3088	3.1636	2.1173	1.0952	3.2366
O7	3.5277	2.3461	1.2158	2.3956	3.6518	4.0204		2.5799	2.7192	4.5797	5.1106	2.6612
H8	2.0618	1.1014	2.1836	3.4982	3.8651	3.3088	2.5799		4.1035	4.9588	4.1506	4.2049
H9	3.6132	3.2057	2.1181	1.1109	2.1296	3.1636	2.7192	4.1035		2.5976	4.0982	1.7347
H10	3.3914	3.8576	3.5169	2.2217	1.0954	2.1173	4.5797	4.9588	2.5976		2.4621	2.5734
H11	2.0922	3.2517	3.9000	3.4559	2.1265	1.0952	5.1106	4.1506	4.0982	2.4621		4.1662
H12	3.7193	3.3029	2.1345	1.1079	2.1499	3.2366	2.6612	4.2049	1.7347	2.5734	4.1662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.160	N1	C2	H8	119.298
N1	C6	C5	124.118	N1	C6	H11	114.665
C2	N1	C6	119.242	C2	C3	C4	115.396
C2	C3	O7	121.475	C3	C2	H8	115.520
C3	C4	C5	115.163	C3	C4	H9	107.228
C3	C4	H12	108.662	C4	C3	O7	123.129
C4	C5	C6	120.726	C4	C5	H10	118.950
C5	C4	H9	110.150	C5	C4	H12	111.971
C5	C6	H11	121.217	C6	C5	H10	120.321
H9	C4	H12	102.853

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.124
2	C	-0.140
3	C	0.324
4	C	-0.499
5	C	-0.068
6	C	-0.069
7	O	-0.275
8	H	0.155
9	H	0.208
10	H	0.144
11	H	0.143
12	H	0.202

	x	y	z	Total
	-1.886	2.254	0.157	2.943
CHELPG
AIM
ESP

	x	y	z
x	11.632	-0.748	0.041
y	-0.748	10.261	-0.007
z	0.041	-0.007	4.855

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)