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	hartrees
Energy at 0K	-323.646431
Energy at 298.15K	-323.653170
HF Energy	-323.646431
Nuclear repulsion energy	275.774635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3473	59.71
2	A'	3224	3119	2.82
3	A'	3209	3105	1.71
4	A'	3198	3094	1.39
5	A'	3167	3064	9.82
6	A'	1738	1682	657.92
7	A'	1659	1606	49.39
8	A'	1580	1528	48.17
9	A'	1492	1443	1.27
10	A'	1455	1408	7.85
11	A'	1391	1346	2.87
12	A'	1240	1199	22.86
13	A'	1224	1185	7.19
14	A'	1166	1128	20.46
15	A'	1111	1075	16.04
16	A'	1019	986	5.11
17	A'	1004	972	13.40
18	A'	820	793	9.41
19	A'	619	599	0.60
20	A'	549	531	7.49
21	A'	458	444	6.40
22	A"	1018	985	0.11
23	A"	962	931	0.01
24	A"	867	838	16.96
25	A"	779	754	63.47
26	A"	745	720	2.71
27	A"	708	685	45.97
28	A"	496	480	35.36
29	A"	394	381	1.23
30	A"	174	168	3.09

Atom	x (Å)	y (Å)
N1	-1.136	0.247
C2	0.000	1.065
C3	1.246	0.309
C4	1.257	-1.047
C5	0.042	-1.800
C6	-1.127	-1.119
O7	-0.106	2.280
H8	2.154	0.894
H9	2.200	-1.580
H10	0.052	-2.878
H11	-2.096	-1.597
H12	-2.014	0.744

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4001	2.3834	2.7209	2.3619	1.3657	2.2795	3.3531	3.8037	3.3432	2.0789	1.0088
C2	1.4001		1.4577	2.4577	2.8652	2.4572	1.2202	2.1606	3.4401	3.9431	3.3881	2.0397
C3	2.3834	1.4577		1.3557	2.4286	2.7695	2.3909	1.0797	2.1157	3.4031	3.8474	3.2895
C4	2.7209	2.4577	1.3557		1.4298	2.3854	3.5958	2.1377	1.0829	2.1920	3.3980	3.7296
C5	2.3619	2.8652	2.4286	1.4298		1.3531	4.0832	3.4230	2.1694	1.0778	2.1473	3.2711
C6	1.3657	2.4572	2.7695	2.3854	1.3531		3.5491	3.8488	3.3589	2.1178	1.0805	2.0631
O7	2.2795	1.2202	2.3909	3.5958	4.0832	3.5491		2.6515	4.4966	5.1607	4.3584	2.4499
H8	3.3531	2.1606	1.0797	2.1377	3.4230	3.8488	2.6515		2.4739	4.3176	4.9259	4.1708
H9	3.8037	3.4401	2.1157	1.0829	2.1694	3.3589	4.4966	2.4739		2.5097	4.2959	4.8125
H10	3.3432	3.9431	3.4031	2.1920	1.0778	2.1178	5.1607	4.3176	2.5097		2.5007	4.1698
H11	2.0789	3.3881	3.8474	3.3980	2.1473	1.0805	4.3584	4.9259	4.2959	2.5007		2.3426
H12	1.0088	2.0397	3.2895	3.7296	3.2711	2.0631	2.4499	4.1708	4.8125	4.1698	2.3426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.013	N1	C2	O7	120.755
N1	C6	C5	120.630	N1	C6	H11	115.900
C2	N1	C6	125.354	C2	N1	H12	114.744
C2	C3	C4	121.708	C2	C3	H8	115.954
C3	C2	O7	126.232	C3	C4	C5	121.322
C3	C4	H9	119.940	C4	C3	H8	122.338
C4	C5	C6	117.972	C4	C5	H10	121.245
C5	C4	H9	118.738	C5	C6	H11	123.470
C6	N1	H12	119.902	C6	C5	H10	120.782

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.124
2	C	0.284
3	C	-0.157
4	C	-0.468
5	C	-0.079
6	C	-0.454
7	O	-0.773
8	H	0.208
9	H	0.500
10	H	0.190
11	H	0.583
12	H	0.042

	x	y	z	Total
	-1.128	-4.234	0.000	4.382
CHELPG
AIM
ESP

	x	y	z
x	11.471	0.040	0.000
y	0.040	13.888	0.000
z	0.000	0.000	6.371

<r²>	176.559
(<r²>)^1/2	13.288

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)