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	hartrees
Energy at 0K	-320.385286
Energy at 298.15K	-320.391494
HF Energy	-319.711198
Nuclear repulsion energy	267.579962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3094	13.11
2	A	3217	3071	1.58
3	A	3160	3017	28.27
4	A	3125	2982	0.62
5	A	3060	2921	0.38
6	A	1643	1569	52.89
7	A	1599	1526	19.89
8	A	1577	1505	9.57
9	A	1507	1439	29.75
10	A	1439	1373	12.60
11	A	1433	1368	18.74
12	A	1335	1274	12.10
13	A	1264	1206	2.78
14	A	1255	1197	4.35
15	A	1179	1125	55.61
16	A	1025	978	2.72
17	A	1020	973	2.21
18	A	1004	958	5.82
19	A	952	909	7.08
20	A	870	831	0.39
21	A	850	811	10.39
22	A	821	784	41.29
23	A	730	697	2.93
24	A	620	592	1.17
25	A	567	541	1.23
26	A	480	458	1.30
27	A	455	435	8.21
28	A	438	418	8.90
29	A	263	251	0.35
30	A	47	45	11.73

Atom	x (Å)	y (Å)	z (Å)
N1	1.871	0.044	-0.084
C2	1.238	-1.096	-0.054
C3	-0.261	-1.281	0.119
C4	-1.084	0.017	0.001
C5	-0.288	1.269	0.062
C6	1.063	1.249	0.026
O7	-2.334	0.011	-0.108
H8	1.837	-2.001	-0.144
H9	-0.448	-1.700	1.122
H10	-0.835	2.206	0.097
H11	1.652	2.160	0.054
H12	-0.644	-2.013	-0.604

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3040	2.5189	2.9568	2.4872	1.4555	4.2059	2.0461	3.1422	3.4687	2.1316	3.2900
C2	1.3040		1.5206	2.5756	2.8171	2.3531	3.7405	1.0893	2.1424	3.9017	3.2833	2.1643
C3	2.5189	1.5206		1.5416	2.5512	2.8579	2.4537	2.2338	1.1026	3.5345	3.9374	1.0973
C4	2.9568	2.5756	1.5416		1.4850	2.4761	1.2551	3.5535	2.1469	2.2054	3.4754	2.1632
C5	2.4872	2.8171	2.5512	1.4850		1.3521	2.4079	3.9056	3.1567	1.0854	2.1345	3.3675
C6	1.4555	2.3531	2.8579	2.4761	1.3521		3.6187	3.3457	3.4907	2.1269	1.0841	3.7351
O7	4.2059	3.7405	2.4537	1.2551	2.4079	3.6187		4.6318	2.8286	2.6659	4.5310	2.6836
H8	2.0461	1.0893	2.2338	3.5535	3.9056	3.3457	4.6318		2.6292	4.9899	4.1695	2.5231
H9	3.1422	2.1424	1.1026	2.1469	3.1567	3.4907	2.8286	2.6292		4.0573	4.5218	1.7650
H10	3.4687	3.9017	3.5345	2.2054	1.0854	2.1269	2.6659	4.9899	4.0573		2.4875	4.2808
H11	2.1316	3.2833	3.9374	3.4754	2.1345	1.0841	4.5310	4.1695	4.5218	2.4875		4.8071
H12	3.2900	2.1643	1.0973	2.1632	3.3675	3.7351	2.6836	2.5231	1.7650	4.2808	4.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.017	N1	C2	H8	117.223
N1	C6	C5	124.679	N1	C6	H11	113.329
C2	N1	C6	116.910	C2	C3	C4	114.509
C2	C3	H9	108.462	C2	C3	H12	110.482
C3	C2	H8	116.751	C3	C4	C5	114.889
C3	C4	O7	122.322	C4	C3	H9	107.407
C4	C3	H12	108.952	C4	C5	C6	121.489
C4	C5	H10	117.339	C5	C4	O7	122.770
C5	C6	H11	121.977	C6	C5	H10	121.125
H9	C3	H12	106.698

All results from a given calculation for C₅H₅NO (4(3H)-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	-0.603
2	C	0.163
3	C	-0.624
4	C	0.556
5	C	-0.360
6	C	0.050
7	O	-0.574
8	H	0.262
9	H	0.293
10	H	0.275
11	H	0.275
12	H	0.287

	x	y	z	Total
	1.675	-0.988	0.569	2.026
CHELPG
AIM
ESP

	x	y	z
x	9.463	-0.017	0.175
y	-0.017	8.774	0.215
z	0.175	0.215	3.509

<r²>	184.892
(<r²>)^1/2	13.597

All results from a given calculation for C5H5NO (4(3H)-Pryidinone)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (4(3H)-Pryidinone)