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	hartrees
Energy at 0K	-321.716120
Energy at 298.15K	-321.722132
Nuclear repulsion energy	272.668399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3090	1.35
2	A	3103	3045	14.28
3	A	3047	2990	16.10
4	A	3025	2969	1.69
5	A	2951	2896	5.39
6	A	1769	1736	227.51
7	A	1672	1641	74.70
8	A	1597	1567	30.98
9	A	1395	1369	24.06
10	A	1362	1337	1.95
11	A	1312	1288	51.04
12	A	1288	1264	23.47
13	A	1221	1199	16.46
14	A	1185	1163	11.30
15	A	1106	1086	5.54
16	A	1004	985	3.52
17	A	977	959	0.42
18	A	957	939	11.60
19	A	937	919	6.95
20	A	925	908	15.05
21	A	813	798	2.02
22	A	777	762	4.27
23	A	758	743	24.59
24	A	614	603	0.76
25	A	522	512	2.98
26	A	462	454	5.59
27	A	438	429	8.91
28	A	398	391	1.74
29	A	229	225	0.69
30	A	59	58	14.76

Atom	x (Å)	y (Å)	z (Å)
N1	-1.831	0.045	-0.073
C2	-1.207	-1.079	-0.051
C3	0.256	-1.239	0.101
C4	1.070	0.029	0.004
C5	0.288	1.250	0.065
C6	-1.065	1.199	0.018
O7	2.288	0.007	-0.102
H8	-1.818	-1.993	-0.136
H9	0.661	-2.009	-0.581
H10	0.829	2.201	0.083
H11	-1.652	2.127	0.025
H12	0.442	-1.663	1.112

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2856	2.4564	2.9016	2.4412	1.3881	4.1196	2.0390	3.2697	3.4272	2.0920	3.0809
C2	1.2856		1.4793	2.5325	2.7693	2.2834	3.6603	1.1031	2.1537	3.8626	3.2375	2.1011
C3	2.4564	1.4793		1.5101	2.4890	2.7743	2.3924	2.2196	1.1058	3.4878	3.8701	1.1124
C4	2.9016	2.5325	1.5101		1.4503	2.4342	1.2236	3.5284	2.1600	2.1867	3.4365	2.1177
C5	2.4412	2.7693	2.4890	1.4503		1.3548	2.3611	3.8717	3.3432	1.0948	2.1298	3.0989
C6	1.3881	2.2834	2.7743	2.4342	1.3548		3.5613	3.2834	3.6925	2.1433	1.0981	3.4151
O7	4.1196	3.6603	2.3924	1.2236	2.3611	3.5613		4.5677	2.6342	2.6425	4.4768	2.7693
H8	2.0390	1.1031	2.2196	3.5284	3.8717	3.2834	4.5677		2.5195	4.9644	4.1265	2.6036
H9	3.2697	2.1537	1.1058	2.1600	3.3432	3.6925	2.6342	2.5195		4.2659	4.7781	1.7419
H10	3.4272	3.8626	3.4878	2.1867	1.0948	2.1433	2.6425	4.9644	4.2659		2.4825	4.0179
H11	2.0920	3.2375	3.8701	3.4365	2.1298	1.0981	4.4768	4.1265	4.7781	2.4825		4.4652
H12	3.0809	2.1011	1.1124	2.1177	3.0989	3.4151	2.7693	2.6036	1.7419	4.0179	4.4652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.199	N1	C2	H8	117.008
N1	C6	C5	125.747	N1	C6	H11	114.077
C2	N1	C6	117.249	C2	C3	C4	115.804
C2	C3	H9	112.029	C2	C3	H12	107.484
C3	C2	H8	117.786	C3	C4	C5	114.427
C3	C4	O7	121.774	C4	C3	H9	110.368
C4	C3	H12	106.727	C4	C5	C6	120.368
C4	C5	H10	117.777	C5	C4	O7	123.795
C5	C6	H11	120.158	C6	C5	H10	121.731
H9	C3	H12	103.495

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

using model chemistry: LSDA/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	-0.334
2	C	0.072
3	C	-0.409
4	C	0.354
5	C	-0.105
6	C	-0.007
7	O	-0.420
8	H	0.145
9	H	0.201
10	H	0.140
11	H	0.146
12	H	0.217

	x	y	z	Total
	-1.430	-0.942	0.515	1.788
CHELPG
AIM
ESP

	x	y	z
x	11.051	0.149	0.019
y	0.149	10.263	0.055
z	0.019	0.055	4.354

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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