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	hartrees
Energy at 0K	-320.413056
Energy at 298.15K	-320.419676
HF Energy	-319.746981
Nuclear repulsion energy	270.392094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3420	110.17
2	A'	3246	3098	0.45
3	A'	3243	3095	8.94
4	A'	3218	3072	6.28
5	A'	3217	3071	5.02
6	A'	1691	1614	193.18
7	A'	1630	1556	11.44
8	A'	1613	1540	9.14
9	A'	1512	1443	103.10
10	A'	1454	1388	1.95
11	A'	1438	1373	2.03
12	A'	1297	1238	7.39
13	A'	1258	1200	12.41
14	A'	1251	1194	14.93
15	A'	1050	1002	1.82
16	A'	1037	990	10.81
17	A'	989	944	40.17
18	A'	786	750	6.15
19	A'	635	606	1.50
20	A'	531	507	5.28
21	A'	440	420	3.14
22	A"	979	935	0.00
23	A"	969	924	0.59
24	A"	874	834	80.69
25	A"	826	788	0.00
26	A"	733	700	9.01
27	A"	560	534	103.68
28	A"	466	445	72.76
29	A"	434	414	0.00
30	A"	167	159	0.26

Atom	x (Å)	y (Å)
N1	1.760	0.000
C2	1.060	-1.204
C3	-0.303	-1.231
C4	-1.125	0.000
C5	-0.303	1.231
C6	1.060	1.204
O7	-2.389	0.000
H8	1.665	-2.105
H9	-0.819	-2.185
H10	-0.819	2.185
H11	1.665	2.105
H12	2.774	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3921	2.4022	2.8846	2.4022	1.3921	4.1489	2.1067	3.3794	3.3794	2.1067	1.0142
C2	1.3921		1.3637	2.4947	2.7904	2.4073	3.6535	1.0852	2.1195	3.8745	3.3630	2.0940
C3	2.4022	1.3637		1.4800	2.4619	2.7904	2.4222	2.1536	1.0842	3.4545	3.8730	3.3141
C4	2.8846	2.4947	1.4800		1.4800	2.4947	1.2643	3.4949	2.2063	2.2063	3.4949	3.8987
C5	2.4022	2.7904	2.4619	1.4800		1.3637	2.4222	3.8730	3.4545	1.0842	2.1536	3.3141
C6	1.3921	2.4073	2.7904	2.4947	1.3637		3.6535	3.3630	3.8745	2.1195	1.0852	2.0940
O7	4.1489	3.6535	2.4222	1.2643	2.4222	3.6535		4.5682	2.6910	2.6910	4.5682	5.1631
H8	2.1067	1.0852	2.1536	3.4949	3.8730	3.3630	4.5682		2.4850	4.9566	4.2091	2.3787
H9	3.3794	2.1195	1.0842	2.2063	3.4545	3.8745	2.6910	2.4850		4.3699	4.9566	4.2045
H10	3.3794	3.8745	3.4545	2.2063	1.0842	2.1195	2.6910	4.9566	4.3699		2.4850	4.2045
H11	2.1067	3.3630	3.8730	3.4949	2.1536	1.0852	4.5682	4.2091	4.9566	2.4850		2.3787
H12	1.0142	2.0940	3.3141	3.8987	3.3141	2.0940	5.1631	2.3787	4.2045	4.2045	2.3787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.308	N1	C2	H8	115.958
N1	C6	C5	121.308	N1	C6	H11	115.958
C2	N1	C6	119.679	C2	N1	H12	120.160
C2	C3	C4	122.578	C2	C3	H9	119.520
C3	C2	H8	122.734	C3	C4	C5	112.549
C3	C4	O7	123.725	C4	C3	H9	117.902
C4	C5	C6	122.578	C4	C5	H10	117.902
C5	C4	O7	123.725	C5	C6	H11	122.734
C6	N1	H12	120.160	C6	C5	H10	119.520

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)

using model chemistry: MP2/3-21G

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	-0.936
2	C	0.183
3	C	-0.384
4	C	0.531
5	C	-0.384
6	C	0.183
7	O	-0.648
8	H	0.276
9	H	0.262
10	H	0.262
11	H	0.276
12	H	0.377

<r²>	183.197
(<r²>)^1/2	13.535

All results from a given calculation for C5H5NO (4(1H)-Pryidinone)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)