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	hartrees
Energy at 0K	-320.390366
Energy at 298.15K	-320.396647
HF Energy	-319.715913
Nuclear repulsion energy	268.085362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3080	6.08
2	A'	3192	3047	5.52
3	A'	3133	2991	41.91
4	A'	3060	2921	1.40
5	A'	1677	1600	42.99
6	A'	1644	1569	23.85
7	A'	1582	1510	43.19
8	A'	1535	1465	36.10
9	A'	1455	1389	12.30
10	A'	1442	1376	3.59
11	A'	1364	1302	17.29
12	A'	1257	1199	14.81
13	A'	1117	1067	66.65
14	A'	1001	955	0.60
15	A'	938	896	24.67
16	A'	857	818	8.14
17	A'	710	677	14.46
18	A'	595	568	0.05
19	A'	537	513	0.78
20	A'	456	436	2.11
21	A"	3089	2948	2.99
22	A"	1268	1211	0.08
23	A"	1058	1010	7.38
24	A"	1014	968	2.77
25	A"	891	850	20.48
26	A"	819	782	28.88
27	A"	624	596	10.72
28	A"	377	360	1.44
29	A"	303	289	1.54
30	A"	57	55	0.25

Atom	x (Å)	y (Å)	z (Å)
N1	-1.287	0.381	0.000
C2	0.000	1.104	0.000
C3	1.255	0.301	0.000
C4	1.247	-1.047	0.000
C5	-0.048	-1.829	0.000
C6	-1.269	-0.919	0.000
O7	-0.003	2.351	0.000
H8	2.180	0.869	0.000
H9	2.177	-1.609	0.000
H10	-0.097	-2.486	0.882
H11	-2.235	-1.427	0.000
H12	-0.097	-2.486	-0.882

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4766	2.5435	2.9088	2.5342	1.3002	2.3510	3.5012	3.9959	3.2276	2.0412	3.2276
C2	1.4766		1.4902	2.4863	2.9336	2.3881	1.2460	2.1923	3.4792	3.6986	3.3765	3.6986
C3	2.5435	1.4902		1.3473	2.4961	2.8026	2.4050	1.0855	2.1209	3.2203	3.8936	3.2203
C4	2.9088	2.4863	1.3473		1.5122	2.5186	3.6198	2.1306	1.0875	2.1575	3.5020	2.1575
C5	2.5342	2.9336	2.4961	1.5122		1.5229	4.1795	3.4982	2.2358	1.1009	2.2238	1.1009
C6	1.3002	2.3881	2.8026	2.5186	1.5229		3.5057	3.8841	3.5146	2.1464	1.0914	2.1464
O7	2.3510	1.2460	2.4050	3.6198	4.1795	3.5057		2.6381	4.5203	4.9173	4.3872	4.9173
H8	3.5012	2.1923	1.0855	2.1306	3.4982	3.8841	2.6381		2.4779	4.1492	4.9755	4.1492
H9	3.9959	3.4792	2.1209	1.0875	2.2358	3.5146	4.5203	2.4779		2.5921	4.4159	2.5921
H10	3.2276	3.6986	3.2203	2.1575	1.1009	2.1464	4.9173	4.1492	2.5921		2.5436	1.7633
H11	2.0412	3.3765	3.8936	3.5020	2.2238	1.0914	4.3872	4.9755	4.4159	2.5436		2.5436
H12	3.2276	3.6986	3.2203	2.1575	1.1009	2.1464	4.9173	4.1492	2.5921	1.7633	2.5436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.034	N1	C2	O7	119.180
N1	C6	C5	127.519	N1	C6	H11	116.914
C2	N1	C6	118.497	C2	C3	C4	122.301
C2	C3	H8	115.791	C3	C2	O7	122.787
C3	C4	C5	121.489	C3	C4	H9	120.801
C4	C3	H8	121.908	C4	C5	C6	112.161
C4	C5	H10	110.318	C4	C5	H12	110.318
C5	C4	H9	117.711	C5	C6	H11	115.567
C6	C5	H10	108.717	C6	C5	H12	108.717
H10	C5	H12	106.424

All results from a given calculation for C₅H₅NO (2(5H)-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	-0.621
2	C	0.734
3	C	-0.338
4	C	-0.149
5	C	-0.576
6	C	0.172
7	O	-0.554
8	H	0.276
9	H	0.261
10	H	0.268
11	H	0.259
12	H	0.268

	x	y	z	Total
	1.916	-6.192	0.000	6.482
CHELPG
AIM
ESP

	x	y	z
x	7.255	0.446	0.000
y	0.446	11.247	0.000
z	0.000	0.000	3.459

<r²>	184.866
(<r²>)^1/2	13.597

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)