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	hartrees
Energy at 0K	-319.994983
Energy at 298.15K	-320.001721
Nuclear repulsion energy	274.573185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3378	58.18
2	A'	3186	3134	0.72
3	A'	3174	3122	0.08
4	A'	3142	3091	1.19
5	A'	3123	3072	5.41
6	A'	1762	1734	318.42
7	A'	1642	1615	40.46
8	A'	1566	1541	45.73
9	A'	1476	1452	1.05
10	A'	1432	1409	6.97
11	A'	1375	1352	0.81
12	A'	1250	1230	17.73
13	A'	1214	1194	3.11
14	A'	1154	1135	8.45
15	A'	1094	1076	26.67
16	A'	1021	1004	6.22
17	A'	1003	987	5.78
18	A'	809	796	3.70
19	A'	618	608	1.01
20	A'	547	538	3.99
21	A'	439	432	6.41
22	A"	1009	992	2.19
23	A"	951	935	0.33
24	A"	886	872	59.87
25	A"	808	795	43.20
26	A"	762	750	9.06
27	A"	727	715	75.75
28	A"	506	498	57.78
29	A"	402	395	0.18
30	A"	182	179	2.28

Atom	x (Å)	y (Å)
N1	-1.140	0.221
C2	0.000	1.070
C3	1.232	0.324
C4	1.268	-1.039
C5	0.076	-1.804
C6	-1.112	-1.135
O7	-0.146	2.301
H8	2.143	0.924
H9	2.234	-1.556
H10	0.097	-2.894
H11	-2.075	-1.653
H12	-2.032	0.733

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4213	2.3737	2.7177	2.3620	1.3561	2.3053	3.3577	3.8126	3.3510	2.0943	1.0285
C2	1.4213		1.4396	2.4606	2.8750	2.4697	1.2399	2.1485	3.4472	3.9647	3.4234	2.0596
C3	2.3737	1.4396		1.3636	2.4219	2.7613	2.4096	1.0912	2.1306	3.4122	3.8528	3.2888
C4	2.7177	2.4606	1.3636		1.4168	2.3828	3.6271	2.1486	1.0949	2.1939	3.3994	3.7456
C5	2.3620	2.8750	2.4219	1.4168		1.3641	4.1113	3.4227	2.1715	1.0897	2.1565	3.2985
C6	1.3561	2.4697	2.7613	2.3828	1.3641		3.5694	3.8522	3.3723	2.1344	1.0930	2.0818
O7	2.3053	1.2399	2.4096	3.6271	4.1113	3.5694		2.6723	4.5321	5.2005	4.3994	2.4524
H8	3.3577	2.1485	1.0912	2.1486	3.4227	3.8522	2.6723		2.4811	4.3313	4.9432	4.1797
H9	3.8126	3.4472	2.1306	1.0949	2.1715	3.3723	4.5321	2.4811		2.5208	4.3095	4.8405
H10	3.3510	3.9647	3.4122	2.1939	1.0897	2.1344	5.2005	4.3313	2.5208		2.5013	4.2051
H11	2.0943	3.4234	3.8528	3.3994	2.1565	1.0930	4.3994	4.9432	4.3095	2.5013		2.3863
H12	1.0285	2.0596	3.2888	3.7456	3.2985	2.0818	2.4524	4.1797	4.8405	4.2051	2.3863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.132	N1	C2	O7	119.903
N1	C6	C5	120.528	N1	C6	H11	117.137
C2	N1	C6	125.529	C2	N1	H12	113.460
C2	C3	C4	122.732	C2	C3	H8	115.507
C3	C2	O7	127.966	C3	C4	C5	121.157
C3	C4	H9	119.735	C4	C3	H8	121.761
C4	C5	C6	117.922	C4	C5	H10	121.610
C5	C4	H9	119.108	C5	C6	H11	122.335
C6	N1	H12	121.011	C6	C5	H10	120.468

All results from a given calculation for C₅H₅NO (2(1H)-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	-0.704
2	C	0.531
3	C	-0.262
4	C	-0.178
5	C	-0.274
6	C	0.090
7	O	-0.461
8	H	0.227
9	H	0.223
10	H	0.214
11	H	0.248
12	H	0.346

	x	y	z	Total
	-1.425	-3.564	0.000	3.838
CHELPG
AIM
ESP

	x	y	z
x	9.373	0.022	0.000
y	0.022	11.352	0.000
z	0.000	0.000	2.432

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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