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	hartrees
Energy at 0K	-321.767857
Energy at 298.15K	-321.774253
Nuclear repulsion energy	274.112498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3521	112.73
2	A'	3159	3112	0.87
3	A'	3158	3111	0.74
4	A'	3138	3091	2.54
5	A'	3138	3091	2.51
6	A'	1713	1687	495.44
7	A'	1656	1631	7.95
8	A'	1602	1578	0.11
9	A'	1536	1513	85.56
10	A'	1390	1369	0.01
11	A'	1382	1361	0.57
12	A'	1232	1213	0.00
13	A'	1227	1209	4.79
14	A'	1160	1143	11.55
15	A'	1053	1037	7.43
16	A'	1013	997	16.61
17	A'	981	967	27.92
18	A'	820	808	0.86
19	A'	611	602	1.61
20	A'	508	500	7.33
21	A'	440	433	4.50
22	A"	921	908	0.00
23	A"	916	902	0.27
24	A"	824	811	70.02
25	A"	770	758	0.00
26	A"	694	683	25.93
27	A"	542	534	52.64
28	A"	431	425	47.14
29	A"	408	402	0.00
30	A"	147	145	0.24

Atom	x (Å)	y (Å)
N1	1.722	0.000
C2	1.049	-1.186
C3	-0.308	-1.218
C4	-1.102	0.000
C5	-0.308	1.218
C6	1.049	1.186
O7	-2.341	0.000
H8	1.669	-2.088
H9	-0.839	-2.174
H10	-0.839	2.174
H11	1.669	2.088
H12	2.740	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3634	2.3674	2.8242	2.3674	1.3634	4.0632	2.0884	3.3598	3.3598	2.0884	1.0181
C2	1.3634		1.3573	2.4560	2.7599	2.3712	3.5912	1.0947	2.1313	3.8541	3.3316	2.0655
C3	2.3674	1.3573		1.4536	2.4352	2.7599	2.3697	2.1601	1.0943	3.4333	3.8515	3.2825
C4	2.8242	2.4560	1.4536		1.4536	2.4560	1.2390	3.4695	2.1902	2.1902	3.4695	3.8422
C5	2.3674	2.7599	2.4352	1.4536		1.3573	2.3697	3.8515	3.4333	1.0943	2.1601	3.2825
C6	1.3634	2.3712	2.7599	2.4560	1.3573		3.5912	3.3316	3.8541	2.1313	1.0947	2.0655
O7	4.0632	3.5912	2.3697	1.2390	2.3697	3.5912		4.5210	2.6426	2.6426	4.5210	5.0812
H8	2.0884	1.0947	2.1601	3.4695	3.8515	3.3316	4.5210		2.5097	4.9454	4.1755	2.3465
H9	3.3598	2.1313	1.0943	2.1902	3.4333	3.8541	2.6426	2.5097		4.3487	4.9454	4.1881
H10	3.3598	3.8541	3.4333	2.1902	1.0943	2.1313	2.6426	4.9454	4.3487		2.5097	4.1881
H11	2.0884	3.3316	3.8515	3.4695	2.1601	1.0947	4.5210	4.1755	4.9454	2.5097		2.3465
H12	1.0181	2.0655	3.2825	3.8422	3.2825	2.0655	5.0812	2.3465	4.1881	4.1881	2.3465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.943	N1	C2	H8	115.902
N1	C6	C5	120.943	N1	C6	H11	115.902
C2	N1	C6	120.817	C2	N1	H12	119.592
C2	C3	C4	121.754	C2	C3	H9	120.387
C3	C2	H8	123.155	C3	C4	C5	113.789
C3	C4	O7	123.106	C4	C3	H9	117.859
C4	C5	C6	121.754	C4	C5	H10	117.859
C5	C4	O7	123.106	C5	C6	H11	123.155
C6	N1	H12	119.592	C6	C5	H10	120.387

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

using model chemistry: LSDA/6-31+G**

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	-0.226
2	C	-0.389
3	C	0.408
4	C	-0.325
5	C	0.408
6	C	-0.389
7	O	-0.519
8	H	0.177
9	H	0.175
10	H	0.175
11	H	0.177
12	H	0.327

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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