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	hartrees
Energy at 0K	-321.549156
Energy at 298.15K	-321.555630
Nuclear repulsion energy	270.655657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3094	3.54
2	A'	3191	3047	6.21
3	A'	3164	3022	22.58
4	A'	3047	2910	1.34
5	A'	1746	1667	118.53
6	A'	1696	1620	12.06
7	A'	1681	1605	21.95
8	A'	1475	1409	28.39
9	A'	1433	1368	7.70
10	A'	1363	1302	1.62
11	A'	1352	1291	1.28
12	A'	1276	1218	14.61
13	A'	1189	1135	7.43
14	A'	1017	971	1.65
15	A'	969	925	16.17
16	A'	861	822	7.83
17	A'	757	723	5.51
18	A'	580	553	5.56
19	A'	524	500	8.74
20	A'	428	409	16.71
21	A"	3068	2930	1.32
22	A"	1276	1219	0.03
23	A"	1076	1027	2.11
24	A"	1045	998	28.52
25	A"	961	917	1.48
26	A"	845	807	27.03
27	A"	609	582	22.12
28	A"	397	379	13.24
29	A"	341	326	7.11
30	A"	130	124	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.286	-1.029	0.000
C2	-1.231	0.249	0.000
C3	0.000	1.091	0.000
C4	1.255	0.336	0.000
C5	1.248	-1.001	0.000
C6	-0.023	-1.786	0.000
O7	-0.071	2.327	0.000
H8	-2.159	0.817	0.000
H9	2.176	0.905	0.000
H10	2.175	-1.567	0.000
H11	-0.058	-2.452	0.873
H12	-0.058	-2.452	-0.873

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2794	2.4795	2.8846	2.5341	1.4725	3.5694	2.0420	3.9653	3.5024	2.0731	2.0731
C2	1.2794		1.4913	2.4879	2.7767	2.3670	2.3799	1.0877	3.4694	3.8600	3.0721	3.0721
C3	2.4795	1.4913		1.4649	2.4364	2.8774	1.2383	2.1759	2.1839	3.4346	3.6496	3.6496
C4	2.8846	2.4879	1.4649		1.3373	2.4776	2.3926	3.4477	1.0821	2.1137	3.2029	3.2029
C5	2.5341	2.7767	2.4364	1.3373		1.4940	3.5805	3.8617	2.1200	1.0859	2.1380	2.1380
C6	1.4725	2.3670	2.8774	2.4776	1.4940		4.1139	3.3673	3.4753	2.2089	1.0987	1.0987
O7	3.5694	2.3799	1.2383	2.3926	3.5805	4.1139		2.5766	2.6594	4.4957	4.8585	4.8585
H8	2.0420	1.0877	2.1759	3.4477	3.8617	3.3673	2.5766		4.3355	4.9462	3.9833	3.9833
H9	3.9653	3.4694	2.1839	1.0821	2.1200	3.4753	2.6594	4.3355		2.4720	4.1252	4.1252
H10	3.5024	3.8600	3.4346	2.1137	1.0859	2.2089	4.4957	4.9462	2.4720		2.5550	2.5550
H11	2.0731	3.0721	3.6496	3.2029	2.1380	1.0987	4.8585	3.9833	4.1252	2.5550		1.7467
H12	2.0731	3.0721	3.6496	3.2029	2.1380	1.0987	4.8585	3.9833	4.1252	2.5550	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.822	N1	C2	H8	119.017
N1	C6	C5	117.353	N1	C6	H11	106.560
N1	C6	H12	106.560	C2	N1	C6	118.494
C2	C3	C4	114.610	C2	C3	O7	121.079
C3	N1	H8	56.541	C3	C4	C5	120.716
C3	C4	H9	117.264	C4	C3	O7	124.311
C4	C5	C6	122.005	C4	C5	H10	121.096
C5	C4	H9	122.021	C5	C6	H11	110.167
C5	C6	H12	110.167	C6	C5	H10	116.898
H11	C6	H12	105.296

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

using model chemistry: B1B95/3-21G*

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	-0.453
2	C	0.052
3	C	0.340
4	C	-0.209
5	C	-0.211
6	C	-0.332
7	O	-0.473
8	H	0.256
9	H	0.243
10	H	0.234
11	H	0.276
12	H	0.276

	x	y	z	Total
	2.028	-3.015	0.000	3.634
CHELPG
AIM
ESP

	x	y	z
x	7.505	-0.752	0.000
y	-0.752	11.975	0.000
z	0.000	0.000	3.498

<r²>	180.865
(<r²>)^1/2	13.449

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

using model chemistry: B1B95/3-21G*

States and conformations

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