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	hartrees
Energy at 0K	-323.270231
Energy at 298.15K	-323.276438
HF Energy	-323.270231
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3090	12.05
2	A'	3101	3041	19.32
3	A'	3073	3013	37.79
4	A'	2952	2894	11.99
5	A'	1704	1671	189.12
6	A'	1656	1624	12.12
7	A'	1635	1603	12.41
8	A'	1417	1389	17.00
9	A'	1398	1370	7.39
10	A'	1351	1325	2.02
11	A'	1331	1304	4.50
12	A'	1255	1231	11.02
13	A'	1149	1126	2.68
14	A'	1000	980	7.77
15	A'	950	931	17.56
16	A'	869	852	6.73
17	A'	752	737	5.27
18	A'	561	550	5.92
19	A'	511	501	7.59
20	A'	432	424	17.33
21	A"	2968	2909	7.25
22	A"	1228	1204	0.06
23	A"	996	977	1.87
24	A"	965	946	14.70
25	A"	911	893	0.65
26	A"	787	772	21.17
27	A"	567	556	9.31
28	A"	357	350	11.25
29	A"	302	296	9.42
30	A"	110	108	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	-1.286	-1.047	0.000
C2	-1.237	0.238	0.000
C3	0.000	1.094	0.000
C4	1.271	0.354	0.000
C5	1.254	-0.997	0.000
C6	-0.026	-1.775	0.000
O7	-0.085	2.325	0.000
H8	-2.184	0.794	0.000
H9	2.195	0.934	0.000
H10	2.185	-1.573	0.000
H11	-0.048	-2.458	0.870
H12	-0.048	-2.458	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2860	2.4973	2.9156	2.5407	1.4555	3.5793	2.0478	4.0048	3.5103	2.0695	2.0695
C2	1.2860		1.5041	2.5108	2.7808	2.3496	2.3837	1.0977	3.5015	3.8715	3.0730	3.0730
C3	2.4973	1.5041		1.4708	2.4385	2.8691	1.2338	2.2044	2.2004	3.4475	3.6576	3.6576
C4	2.9156	2.5108	1.4708		1.3513	2.4928	2.3921	3.4828	1.0907	2.1325	3.2257	3.2257
C5	2.5407	2.7808	2.4385	1.3513		1.4977	3.5817	3.8765	2.1481	1.0942	2.1418	2.1418
C6	1.4555	2.3496	2.8691	2.4928	1.4977		4.1003	3.3549	3.5028	2.2196	1.1066	1.1066
O7	3.5793	2.3837	1.2338	2.3921	3.5817	4.1003		2.5984	2.6700	4.5102	4.8618	4.8618
H8	2.0478	1.0977	2.2044	3.4828	3.8765	3.3549	2.5984		4.3807	4.9684	3.9869	3.9869
H9	4.0048	3.5015	2.2004	1.0907	2.1481	3.5028	2.6700	4.3807		2.5071	4.1586	4.1586
H10	3.5103	3.8715	3.4475	2.1325	1.0942	2.2196	4.5102	4.9684	2.5071		2.5544	2.5544
H11	2.0695	3.0730	3.6576	3.2257	2.1418	1.1066	4.8618	3.9869	4.1586	2.5544		1.7402
H12	2.0695	3.0730	3.6576	3.2257	2.1418	1.1066	4.8618	3.9869	4.1586	2.5544	1.7402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.799	N1	C2	H8	118.206
N1	C6	C5	118.634	N1	C6	H11	106.933
N1	C6	H12	106.933	C2	N1	C6	117.894
C2	C3	C4	115.193	C2	C3	O7	120.692
C3	N1	H8	57.014	C3	C4	C5	119.445
C3	C4	H9	117.675	C4	C3	O7	124.114
C4	C5	C6	122.035	C4	C5	H10	120.998
C5	C4	H9	122.880	C5	C6	H11	109.722
C5	C6	H12	109.722	C6	C5	H10	116.966
H11	C6	H12	103.861

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

using model chemistry: B97D3/6-31G*

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	-0.340
2	C	0.001
3	C	0.401
4	C	-0.143
5	C	-0.123
6	C	-0.206
7	O	-0.468
8	H	0.168
9	H	0.162
10	H	0.158
11	H	0.196
12	H	0.196

	x	y	z	Total
	1.932	-3.093	0.000	3.647
CHELPG
AIM
ESP

	x	y	z
x	8.706	-0.740	0.000
y	-0.740	12.938	0.000
z	0.000	0.000	4.270

<r²>	181.383
(<r²>)^1/2	13.468

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

using model chemistry: B97D3/6-31G*

States and conformations

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