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	hartrees
Energy at 0K	-320.429064
Energy at 298.15K	-320.435771
HF Energy	-319.763741
Nuclear repulsion energy	271.759072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3369	58.64
2	A'	3253	3105	3.47
3	A'	3240	3092	4.10
4	A'	3222	3076	3.89
5	A'	3198	3052	8.78
6	A'	1730	1651	265.91
7	A'	1647	1572	43.48
8	A'	1557	1486	19.86
9	A'	1502	1433	2.72
10	A'	1460	1394	7.75
11	A'	1433	1367	1.88
12	A'	1280	1221	18.02
13	A'	1262	1204	1.33
14	A'	1171	1117	34.10
15	A'	1095	1045	28.04
16	A'	1025	978	13.71
17	A'	989	944	0.56
18	A'	793	757	11.24
19	A'	624	595	0.96
20	A'	552	526	3.24
21	A'	448	427	5.75
22	A"	983	939	0.22
23	A"	926	884	0.01
24	A"	861	822	33.95
25	A"	786	750	116.59
26	A"	759	724	7.33
27	A"	713	680	40.08
28	A"	502	479	53.73
29	A"	393	375	1.49
30	A"	177	169	1.82

Atom	x (Å)	y (Å)
N1	-1.154	0.236
C2	0.000	1.083
C3	1.249	0.314
C4	1.277	-1.056
C5	0.058	-1.825
C6	-1.133	-1.149
O7	-0.119	2.331
H8	2.161	0.900
H9	2.231	-1.577
H10	0.074	-2.908
H11	-2.097	-1.647
H12	-2.044	0.733

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4313	2.4043	2.7531	2.3914	1.3855	2.3363	3.3810	3.8401	3.3757	2.1063	1.0191
C2	1.4313		1.4670	2.4914	2.9088	2.5031	1.2537	2.1691	3.4720	3.9919	3.4424	2.0735
C3	2.4043	1.4670		1.3703	2.4482	2.7953	2.4376	1.0843	2.1308	3.4295	3.8780	3.3194
C4	2.7531	2.4914	1.3703		1.4412	2.4115	3.6638	2.1467	1.0870	2.2083	3.4248	3.7721
C5	2.3914	2.9088	2.4482	1.4412		1.3694	4.1600	3.4423	2.1870	1.0831	2.1618	3.3110
C6	1.3855	2.5031	2.7953	2.4115	1.3694		3.6247	3.8794	3.3909	2.1333	1.0849	2.0911
O7	2.3363	1.2537	2.4376	3.6638	4.1600	3.6247		2.6926	4.5606	5.2427	4.4426	2.5013
H8	3.3810	2.1691	1.0843	2.1467	3.4423	3.8794	2.6926		2.4781	4.3425	4.9616	4.2084
H9	3.8401	3.4720	2.1308	1.0870	2.1870	3.3909	4.5606	2.4781		2.5344	4.3280	4.8591
H10	3.3757	3.9919	3.4295	2.2083	1.0831	2.1333	5.2427	4.3425	2.5344		2.5101	4.2124
H11	2.1063	3.4424	3.8780	3.4248	2.1618	1.0849	4.4426	4.9616	4.3280	2.5101		2.3811
H12	1.0191	2.0735	3.3194	3.7721	3.3110	2.0911	2.5013	4.2084	4.8591	4.2124	2.3811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.103	N1	C2	O7	120.806
N1	C6	C5	120.460	N1	C6	H11	116.470
C2	N1	C6	125.397	C2	N1	H12	114.553
C2	C3	C4	122.791	C2	C3	H8	115.658
C3	C2	O7	127.091	C3	C4	C5	121.082
C3	C4	H9	119.808	C4	C3	H8	121.551
C4	C5	C6	118.167	C4	C5	H10	121.398
C5	C4	H9	119.110	C5	C6	H11	123.071
C6	N1	H12	120.050	C6	C5	H10	120.435

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: MP2/3-21G

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	-0.958
2	C	0.852
3	C	-0.365
4	C	-0.155
5	C	-0.381
6	C	0.217
7	O	-0.653
8	H	0.268
9	H	0.263
10	H	0.250
11	H	0.279
12	H	0.384

	x	y	z	Total
	-1.255	-4.688	0.000	4.853
CHELPG
AIM
ESP

	x	y	z
x	9.022	0.017	0.000
y	0.017	11.417	0.000
z	0.000	0.000	2.287

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)