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	hartrees
Energy at 0K	-323.351367
Energy at 298.15K	-323.357729
Nuclear repulsion energy	272.174235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3084	4.66
2	A'	3185	3041	9.59
3	A'	3150	3007	22.27
4	A'	3029	2892	5.66
5	A'	1806	1724	222.81
6	A'	1742	1664	17.68
7	A'	1706	1629	11.31
8	A'	1430	1365	5.13
9	A'	1422	1358	25.98
10	A'	1380	1317	3.47
11	A'	1347	1286	4.24
12	A'	1288	1230	10.34
13	A'	1164	1111	2.01
14	A'	1035	988	11.02
15	A'	969	925	15.79
16	A'	902	861	6.41
17	A'	778	743	5.71
18	A'	569	543	4.40
19	A'	516	493	7.85
20	A'	434	414	20.10
21	A"	3050	2912	3.49
22	A"	1243	1187	0.08
23	A"	1031	985	1.17
24	A"	987	942	18.46
25	A"	932	890	0.12
26	A"	809	773	23.70
27	A"	582	556	8.15
28	A"	374	357	12.71
29	A"	316	301	9.94
30	A"	117	112	0.38

Atom	x (Å)	y (Å)	z (Å)
N1	-1.272	-1.036	0.000
C2	-1.230	0.237	0.000
C3	0.000	1.085	0.000
C4	1.265	0.352	0.000
C5	1.244	-0.987	0.000
C6	-0.026	-1.760	0.000
O7	-0.088	2.302	0.000
H8	-2.170	0.791	0.000
H9	2.184	0.928	0.000
H10	2.169	-1.560	0.000
H11	-0.046	-2.441	0.864
H12	-0.046	-2.441	-0.864

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2734	2.4737	2.8924	2.5168	1.4414	3.5423	2.0360	3.9754	3.4806	2.0553	2.0553
C2	1.2734		1.4948	2.4985	2.7606	2.3320	2.3607	1.0913	3.4838	3.8446	3.0526	3.0526
C3	2.4737	1.4948		1.4628	2.4173	2.8459	1.2202	2.1902	2.1898	3.4205	3.6307	3.6307
C4	2.8924	2.4985	1.4628		1.3390	2.4757	2.3742	3.4638	1.0844	2.1141	3.2036	3.2036
C5	2.5168	2.7606	2.4173	1.3390		1.4871	3.5490	3.8498	2.1334	1.0875	2.1265	2.1265
C6	1.4414	2.3320	2.8459	2.4757	1.4871		4.0633	3.3329	3.4803	2.2040	1.0996	1.0996
O7	3.5423	2.3607	1.2202	2.3742	3.5490	4.0633		2.5730	2.6554	4.4730	4.8214	4.8214
H8	2.0360	1.0913	2.1902	3.4638	3.8498	3.3329	2.5730		4.3566	4.9350	3.9632	3.9632
H9	3.9754	3.4838	2.1898	1.0844	2.1334	3.4803	2.6554	4.3566		2.4877	4.1311	4.1311
H10	3.4806	3.8446	3.4205	2.1141	1.0875	2.2040	4.4730	4.9350	2.4877		2.5348	2.5348
H11	2.0553	3.0526	3.6307	3.2036	2.1265	1.0996	4.8214	3.9632	4.1311	2.5348		1.7272
H12	2.0553	3.0526	3.6307	3.2036	2.1265	1.0996	4.8214	3.9632	4.1311	2.5348	1.7272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.483	N1	C2	H8	118.658
N1	C6	C5	118.501	N1	C6	H11	107.201
N1	C6	H12	107.201	C2	N1	C6	118.284
C2	C3	C4	115.297	C2	C3	O7	120.468
C3	N1	H8	57.125	C3	C4	C5	119.189
C3	C4	H9	117.797	C4	C3	O7	124.235
C4	C5	C6	122.246	C4	C5	H10	120.851
C5	C4	H9	123.014	C5	C6	H11	109.684
C5	C6	H12	109.684	C6	C5	H10	116.903
H11	C6	H12	103.506

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: B1B95/6-31G**

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	-0.379
2	C	0.060
3	C	0.373
4	C	-0.102
5	C	-0.117
6	C	-0.126
7	O	-0.473
8	H	0.146
9	H	0.139
10	H	0.135
11	H	0.172
12	H	0.172

	x	y	z	Total
	1.938	-3.098	0.000	3.654
CHELPG
AIM
ESP

	x	y	z
x	8.287	-0.714	0.000
y	-0.714	12.650	0.000
z	0.000	0.000	4.254

<r²>	178.788
(<r²>)^1/2	13.371

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)