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	hartrees
Energy at 0K	-321.780298
Energy at 298.15K	-321.786260
Nuclear repulsion energy	273.310939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3061	24.75
2	A'	3091	3040	0.31
3	A'	3047	2997	13.82
4	A'	2946	2898	2.83
5	A'	1750	1722	191.57
6	A'	1659	1632	15.91
7	A'	1583	1557	13.70
8	A'	1385	1363	1.19
9	A'	1324	1302	37.62
10	A'	1313	1292	4.88
11	A'	1295	1274	13.55
12	A'	1223	1203	10.05
13	A'	1185	1166	0.43
14	A'	1028	1011	14.25
15	A'	967	952	12.19
16	A'	928	913	6.29
17	A'	756	743	12.74
18	A'	583	573	4.70
19	A'	496	488	16.12
20	A'	430	423	12.41
21	A"	2968	2919	0.59
22	A"	1135	1117	4.18
23	A"	953	937	4.18
24	A"	939	924	0.18
25	A"	831	817	0.04
26	A"	733	721	33.93
27	A"	526	517	13.60
28	A"	390	384	14.69
29	A"	261	257	0.23
30	A"	13	13	8.20

Atom	x (Å)	y (Å)	z (Å)
N1	1.303	-1.017	0.000
C2	1.242	0.265	0.000
C3	0.000	1.052	0.000
C4	-1.271	0.253	0.000
C5	-1.096	-1.210	0.000
C6	0.129	-1.752	0.000
O7	0.019	2.268	0.000
H8	2.177	0.847	0.000
H9	-1.880	0.581	0.867
H10	-1.983	-1.853	0.000
H11	0.272	-2.838	0.000
H12	-1.880	0.581	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2841	2.4457	2.8710	2.4065	1.3849	3.5275	2.0585	3.6661	3.3908	2.0928	3.6661
C2	1.2841		1.4699	2.5130	2.7638	2.3039	2.3465	1.1014	3.2553	3.8581	3.2516	3.2553
C3	2.4457	1.4699		1.5017	2.5135	2.8077	1.2159	2.1868	2.1233	3.5174	3.9000	2.1233
C4	2.8710	2.5130	1.5017		1.4735	2.4464	2.3926	3.4992	1.1088	2.2229	3.4552	1.1088
C5	2.4065	2.7638	2.5135	1.4735		1.3400	3.6521	3.8651	2.1388	1.0959	2.1265	2.1388
C6	1.3849	2.3039	2.8077	2.4464	1.3400		4.0220	3.3086	3.1994	2.1150	1.0951	3.1994
O7	3.5275	2.3465	1.2159	2.3926	3.6521	4.0220		2.5844	2.6839	4.5814	5.1126	2.6839
H8	2.0585	1.1014	2.1868	3.4992	3.8651	3.3086	2.5844		4.1574	4.9592	4.1482	4.1574
H9	3.6661	3.2553	2.1233	1.1088	2.1388	3.1994	2.6839	4.1574		2.5857	4.1322	1.7334
H10	3.3908	3.8581	3.5174	2.2229	1.0959	2.1150	4.5814	4.9592	2.5857		2.4609	2.5857
H11	2.0928	3.2516	3.9000	3.4552	2.1265	1.0951	5.1126	4.1482	4.1322	2.4609		4.1322
H12	3.6661	3.2553	2.1233	1.1088	2.1388	3.1994	2.6839	4.1574	1.7334	2.5857	4.1322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.117	N1	C2	H8	119.097
N1	C6	C5	124.051	N1	C6	H11	114.597
C2	N1	C6	119.312	C2	C3	C4	115.483
C2	C3	O7	121.481	C3	C2	H8	115.786
C3	C4	C5	115.297	C3	C4	H9	107.906
C3	C4	H12	107.906	C4	C3	O7	123.035
C4	C5	C6	120.740	C4	C5	H10	119.071
C5	C4	H9	111.055	C5	C4	H12	111.055
C5	C6	H11	121.352	C6	C5	H10	120.189
H9	C4	H12	102.823

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

using model chemistry: LSDA/6-311G*

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	-0.228
2	C	-0.124
3	C	0.198
4	C	-0.572
5	C	-0.240
6	C	-0.101
7	O	-0.263
8	H	0.249
9	H	0.303
10	H	0.235
11	H	0.240
12	H	0.303

	x	y	z	Total
	-2.384	-1.951	0.000	3.081
CHELPG
AIM
ESP

	x	y	z
x	10.464	0.774	0.000
y	0.774	11.780	0.000
z	0.000	0.000	4.889

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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