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	hartrees
Energy at 0K	-323.382293
Energy at 298.15K	-323.388532
HF Energy	-323.382293
Nuclear repulsion energy	271.182792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3090	8.61
2	A'	3082	3042	16.72
3	A'	3048	3008	27.95
4	A'	2936	2898	7.49
5	A'	1675	1653	253.96
6	A'	1639	1617	13.75
7	A'	1615	1594	13.36
8	A'	1385	1367	8.35
9	A'	1382	1364	22.59
10	A'	1335	1318	3.11
11	A'	1313	1296	3.51
12	A'	1248	1232	11.28
13	A'	1139	1125	2.84
14	A'	995	982	8.12
15	A'	949	936	18.45
16	A'	866	855	7.85
17	A'	749	739	7.08
18	A'	561	553	6.42
19	A'	512	506	7.97
20	A'	436	431	16.92
21	A"	2944	2906	2.63
22	A"	1212	1196	0.16
23	A"	1001	988	1.07
24	A"	962	949	17.66
25	A"	909	897	0.30
26	A"	790	780	18.47
27	A"	566	559	10.63
28	A"	355	351	10.91
29	A"	307	303	9.95
30	A"	98	97	0.69

Atom	x (Å)	y (Å)	z (Å)
N1	-1.278	-1.039	0.000
C2	-1.235	0.239	0.000
C3	0.000	1.090	0.000
C4	1.265	0.351	0.000
C5	1.247	-0.993	0.000
C6	-0.025	-1.768	0.000
O7	-0.082	2.313	0.000
H8	-2.179	0.793	0.000
H9	2.186	0.927	0.000
H10	2.175	-1.567	0.000
H11	-0.047	-2.451	0.865
H12	-0.047	-2.451	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2787	2.4823	2.8981	2.5256	1.4496	3.5587	2.0409	3.9832	3.4924	2.0637	2.0637
C2	1.2787		1.4997	2.5033	2.7722	2.3442	2.3729	1.0938	3.4904	3.8587	3.0659	3.0659
C3	2.4823	1.4997		1.4650	2.4281	2.8579	1.2264	2.1992	2.1925	3.4328	3.6452	3.6452
C4	2.8981	2.5033	1.4650		1.3450	2.4815	2.3801	3.4725	1.0864	2.1225	3.2131	3.2131
C5	2.5256	2.7722	2.4281	1.3450		1.4899	3.5641	3.8641	2.1381	1.0899	2.1327	2.1327
C6	1.4496	2.3442	2.8579	2.4815	1.4899		4.0818	3.3462	3.4867	2.2089	1.1025	1.1025
O7	3.5587	2.3729	1.2264	2.3801	3.5641	4.0818		2.5902	2.6585	4.4884	4.8423	4.8423
H8	2.0409	1.0938	2.1992	3.4725	3.8641	3.3462	2.5902		4.3676	4.9517	3.9769	3.9769
H9	3.9832	3.4904	2.1925	1.0864	2.1381	3.4867	2.6585	4.3676		2.4940	4.1413	4.1413
H10	3.4924	3.8587	3.4328	2.1225	1.0899	2.2089	4.4884	4.9517	2.4940		2.5427	2.5427
H11	2.0637	3.0659	3.6452	3.2131	2.1327	1.1025	4.8423	3.9769	4.1413	2.5427		1.7306
H12	2.0637	3.0659	3.6452	3.2131	2.1327	1.1025	4.8423	3.9769	4.1413	2.5427	1.7306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.444	N1	C2	H8	118.387
N1	C6	C5	118.465	N1	C6	H11	107.046
N1	C6	H12	107.046	C2	N1	C6	118.188
C2	C3	C4	115.380	C2	C3	O7	120.573
C3	N1	H8	57.166	C3	C4	C5	119.387
C3	C4	H9	117.778	C4	C3	O7	124.047
C4	C5	C6	122.136	C4	C5	H10	120.921
C5	C4	H9	122.835	C5	C6	H11	109.731
C5	C6	H12	109.731	C6	C5	H10	116.943
H11	C6	H12	103.800

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.961
2	C	0.233
3	C	0.603
4	C	0.140
5	C	-0.140
6	C	0.276
7	O	-0.735
8	H	0.113
9	H	0.113
10	H	0.103
11	H	0.128
12	H	0.128

	x	y	z	Total
	1.955	-3.366	0.000	3.892
CHELPG
AIM
ESP

	x	y	z
x	10.485	-0.604	0.000
y	-0.604	14.642	0.000
z	0.000	0.000	6.568

<r²>	180.713
(<r²>)^1/2	13.443

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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