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	hartrees
Energy at 0K	-321.600534
Energy at 298.15K	-321.606719
Nuclear repulsion energy	271.261534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3104	21.26
2	A'	3130	3066	2.23
3	A'	3111	3048	9.18
4	A'	2958	2898	2.96
5	A'	1681	1646	97.40
6	A'	1649	1616	60.87
7	A'	1577	1545	10.46
8	A'	1398	1370	3.90
9	A'	1370	1342	48.26
10	A'	1330	1303	1.67
11	A'	1310	1283	10.59
12	A'	1266	1240	14.52
13	A'	1205	1181	0.36
14	A'	1041	1020	9.75
15	A'	985	965	7.58
16	A'	926	908	7.20
17	A'	768	753	10.56
18	A'	594	582	4.44
19	A'	504	494	16.56
20	A'	434	425	11.98
21	A"	2988	2927	0.66
22	A"	1154	1130	4.06
23	A"	983	963	5.39
24	A"	959	939	1.21
25	A"	858	840	0.00
26	A"	761	746	31.91
27	A"	546	535	18.68
28	A"	414	406	14.62
29	A"	273	268	0.13
30	A"	69	68	8.56

Atom	x (Å)	y (Å)	z (Å)
N1	1.312	-1.019	0.000
C2	1.247	0.282	0.000
C3	0.000	1.047	0.000
C4	-1.275	0.248	0.000
C5	-1.098	-1.223	0.000
C6	0.134	-1.773	0.000
O7	0.007	2.295	0.000
H8	2.178	0.864	0.000
H9	-1.885	0.571	0.871
H10	-1.990	-1.861	0.000
H11	0.286	-2.856	0.000
H12	-1.885	0.571	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3018	2.4473	2.8800	2.4186	1.3992	3.5614	2.0721	3.6753	3.4073	2.1045	3.6753
C2	1.3018		1.4634	2.5219	2.7862	2.3371	2.3647	1.0983	3.2641	3.8814	3.2815	3.2641
C3	2.4473	1.4634		1.5044	2.5219	2.8239	1.2480	2.1862	2.1308	3.5235	3.9136	2.1308
C4	2.8800	2.5219	1.5044		1.4817	2.4637	2.4155	3.5075	1.1119	2.2266	3.4739	1.1119
C5	2.4186	2.7862	2.5219	1.4817		1.3491	3.6879	3.8845	2.1441	1.0962	2.1401	2.1441
C6	1.3992	2.3371	2.8239	2.4637	1.3491		4.0706	3.3369	3.2142	2.1253	1.0930	3.2142
O7	3.5614	2.3647	1.2480	2.4155	3.6879	4.0706		2.6006	2.7046	4.6109	5.1586	2.7046
H8	2.0721	1.0983	2.1862	3.5075	3.8845	3.3369	2.6006		4.1664	4.9795	4.1735	4.1664
H9	3.6753	3.2641	2.1308	1.1119	2.1441	3.2142	2.7046	4.1664		2.5850	4.1490	1.7427
H10	3.4073	3.8814	3.5235	2.2266	1.0962	2.1253	4.6109	4.9795	2.5850		2.4834	2.5850
H11	2.1045	3.2815	3.9136	3.4739	2.1401	1.0930	5.1586	4.1735	4.1490	2.4834		4.1490
H12	3.6753	3.2641	2.1308	1.1119	2.1441	3.2142	2.7046	4.1664	1.7427	2.5850	4.1490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.407	N1	C2	H8	119.148
N1	C6	C5	123.279	N1	C6	H11	114.665
C2	N1	C6	119.789	C2	C3	C4	116.359
C2	C3	O7	121.208	C3	C2	H8	116.445
C3	C4	C5	115.245	C3	C4	H9	108.123
C3	C4	H12	108.123	C4	C3	O7	122.433
C4	C5	C6	120.920	C4	C5	H10	118.719
C5	C4	H9	110.713	C5	C4	H12	110.713
C5	C6	H11	122.055	C6	C5	H10	120.360
H9	C4	H12	103.193

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: LSDA/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	-0.279
2	C	-0.046
3	C	0.276
4	C	-0.483
5	C	-0.076
6	C	-0.064
7	O	-0.371
8	H	0.194
9	H	0.246
10	H	0.175
11	H	0.181
12	H	0.246

	x	y	z	Total
	-2.722	-2.195	0.000	3.497
CHELPG
AIM
ESP

	x	y	z
x	9.725	0.812	0.000
y	0.812	11.563	0.000
z	0.000	0.000	4.065

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)