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	hartrees
Energy at 0K	-321.758629
Energy at 298.15K	-321.765159
HF Energy	-321.758629
Nuclear repulsion energy	275.583110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3430	56.44
2	A'	3179	3118	1.25
3	A'	3166	3106	0.48
4	A'	3149	3089	1.60
5	A'	3121	3062	8.72
6	A'	1799	1765	441.50
7	A'	1662	1631	36.87
8	A'	1595	1564	49.06
9	A'	1486	1458	2.10
10	A'	1428	1401	3.21
11	A'	1349	1324	1.87
12	A'	1246	1222	11.20
13	A'	1190	1167	9.68
14	A'	1131	1110	6.89
15	A'	1091	1070	20.54
16	A'	1028	1009	3.81
17	A'	974	955	9.15
18	A'	825	809	3.03
19	A'	604	592	0.46
20	A'	534	524	5.08
21	A'	439	430	7.63
22	A"	965	947	0.02
23	A"	890	873	0.02
24	A"	832	816	23.60
25	A"	753	738	80.30
26	A"	721	708	5.15
27	A"	699	685	27.58
28	A"	473	464	38.74
29	A"	385	378	0.93
30	A"	170	167	2.11

Atom	x (Å)	y (Å)
N1	-1.130	0.225
C2	0.000	1.063
C3	1.237	0.328
C4	1.263	-1.038
C5	0.071	-1.798
C6	-1.117	-1.126
O7	-0.148	2.281
H8	2.151	0.928
H9	2.229	-1.559
H10	0.085	-2.890
H11	-2.091	-1.625
H12	-2.013	0.744

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4070	2.3695	2.7062	2.3529	1.3515	2.2789	3.3558	3.8030	3.3438	2.0844	1.0238
C2	1.4070		1.4392	2.4516	2.8622	2.4578	1.2271	2.1554	3.4412	3.9541	3.4054	2.0379
C3	2.3695	1.4392		1.3658	2.4247	2.7666	2.3946	1.0937	2.1313	3.4178	3.8586	3.2764
C4	2.7062	2.4516	1.3658		1.4142	2.3816	3.6066	2.1573	1.0968	2.1953	3.4054	3.7293
C5	2.3529	2.8622	2.4247	1.4142		1.3644	4.0853	3.4294	2.1708	1.0920	2.1690	3.2869
C6	1.3515	2.4578	2.7666	2.3816	1.3644		3.5427	3.8600	3.3729	2.1342	1.0945	2.0739
O7	2.2789	1.2271	2.3946	3.6066	4.0853	3.5427		2.6673	4.5159	5.1766	4.3628	2.4171
H8	3.3558	2.1554	1.0937	2.1573	3.4294	3.8600	2.6673		2.4885	4.3415	4.9512	4.1679
H9	3.8030	3.4412	2.1313	1.0968	2.1708	3.3729	4.5159	2.4885		2.5231	4.3201	4.8261
H10	3.3438	3.9541	3.4178	2.1953	1.0920	2.1342	5.1766	4.3415	2.5231		2.5173	4.1960
H11	2.0844	3.4054	3.8586	3.4054	2.1690	1.0945	4.3628	4.9512	4.3201	2.5173		2.3699
H12	1.0238	2.0379	3.2764	3.7293	3.2869	2.0739	2.4171	4.1679	4.8261	4.1960	2.3699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.709	N1	C2	O7	119.653
N1	C6	C5	120.075	N1	C6	H11	116.505
C2	N1	C6	125.985	C2	N1	H12	112.989
C2	C3	C4	121.831	C2	C3	H8	115.959
C3	C2	O7	127.638	C3	C4	C5	121.423
C3	C4	H9	119.470	C4	C3	H8	122.209
C4	C5	C6	117.977	C4	C5	H10	121.783
C5	C4	H9	119.107	C5	C6	H11	123.421
C6	N1	H12	121.026	C6	C5	H10	120.240

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

using model chemistry: SVWN/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	-0.585
2	C	0.498
3	C	-0.224
4	C	-0.120
5	C	-0.205
6	C	0.053
7	O	-0.474
8	H	0.175
9	H	0.169
10	H	0.168
11	H	0.191
12	H	0.356

	x	y	z	Total
	-1.298	-3.842	0.000	4.055
CHELPG
AIM
ESP

	x	y	z
x	10.072	0.030	0.000
y	0.030	12.081	0.000
z	0.000	0.000	3.361

<r²>	175.680
(<r²>)^1/2	13.254

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

using model chemistry: SVWN/6-31G*

States and conformations

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