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	hartrees
Energy at 0K	-321.748114
Energy at 298.15K	-321.754265
Nuclear repulsion energy	273.156656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3099	1.68
2	A'	3100	3065	4.10
3	A'	3008	2974	28.09
4	A'	2932	2899	0.82
5	A'	1738	1718	242.54
6	A'	1697	1678	100.41
7	A'	1646	1627	61.51
8	A'	1380	1365	43.76
9	A'	1357	1341	18.00
10	A'	1319	1304	3.27
11	A'	1305	1290	59.07
12	A'	1202	1189	46.73
13	A'	1093	1081	10.62
14	A'	977	966	5.03
15	A'	937	927	15.66
16	A'	903	893	10.24
17	A'	794	785	5.92
18	A'	581	574	0.21
19	A'	536	530	1.61
20	A'	457	452	2.66
21	A"	2953	2920	0.11
22	A"	1123	1111	0.00
23	A"	985	974	0.41
24	A"	946	935	13.42
25	A"	849	839	21.18
26	A"	754	745	10.13
27	A"	569	563	9.13
28	A"	363	359	1.25
29	A"	302	298	4.44
30	A"	36	36	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-1.245	0.400	0.000
C2	0.000	1.075	0.000
C3	1.236	0.290	0.000
C4	1.214	-1.053	0.000
C5	-0.069	-1.775	0.000
C6	-1.251	-0.882	0.000
O7	0.018	2.295	0.000
H8	2.173	0.867	0.000
H9	2.149	-1.637	0.000
H10	-0.145	-2.468	0.871
H11	-2.244	-1.378	0.000
H12	-0.145	-2.468	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4162	2.4832	2.8563	2.4717	1.2811	2.2778	3.4492	3.9582	3.1920	2.0388	3.1920
C2	1.4162		1.4642	2.4501	2.8503	2.3221	1.2202	2.1825	3.4601	3.6510	3.3242	3.6510
C3	2.4832	1.4642		1.3430	2.4423	2.7488	2.3459	1.1002	2.1320	3.2046	3.8586	3.2046
C4	2.8563	2.4501	1.3430		1.4725	2.4713	3.5553	2.1456	1.1022	2.1468	3.4734	2.1468
C5	2.4717	2.8503	2.4423	1.4725		1.4812	4.0705	3.4644	2.2230	1.1157	2.2105	1.1157
C6	1.2811	2.3221	2.7488	2.4713	1.4812		3.4207	3.8440	3.4832	2.1206	1.1100	2.1206
O7	2.2778	1.2202	2.3459	3.5553	4.0705	3.4207		2.5846	4.4720	4.8444	4.3135	4.8444
H8	3.4492	2.1825	1.1002	2.1456	3.4644	3.8440	2.5846		2.5035	4.1533	4.9540	4.1533
H9	3.9582	3.4601	2.1320	1.1022	2.2230	3.4832	4.4720	2.5035		2.5915	4.4008	2.5915
H10	3.1920	3.6510	3.2046	2.1468	1.1157	2.1206	4.8444	4.1533	2.5915		2.5199	1.7419
H11	2.0388	3.3242	3.8586	3.4734	2.2105	1.1100	4.3135	4.9540	4.4008	2.5199		2.5199
H12	3.1920	3.6510	3.2046	2.1468	1.1157	2.1206	4.8444	4.1533	2.5915	1.7419	2.5199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.094	N1	C2	O7	119.341
N1	C6	C5	126.813	N1	C6	H11	116.827
C2	N1	C6	118.747	C2	C3	C4	121.513
C2	C3	H8	115.934	C3	C2	O7	121.566
C3	C4	C5	120.256	C3	C4	H9	121.051
C4	C3	H8	122.552	C4	C5	C6	113.578
C4	C5	H10	111.341	C4	C5	H12	111.341
C5	C4	H9	118.693	C5	C6	H11	116.360
C6	C5	H10	108.668	C6	C5	H12	108.668
H10	C5	H12	102.642

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.023
2	C	0.147
3	C	1.004
4	C	0.127
5	C	0.429
6	C	0.400
7	O	-0.409
8	H	-0.614
9	H	-0.500
10	H	-0.067
11	H	-0.472
12	H	-0.067

	x	y	z	Total
	1.536	-6.059	0.000	6.250
CHELPG
AIM
ESP

	x	y	z
x	10.445	0.232	0.000
y	0.232	14.774	0.000
z	0.000	0.000	6.587

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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