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	hartrees
Energy at 0K	-321.728518
Energy at 298.15K	-321.734582
Nuclear repulsion energy	273.454624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3090	1.21
2	A	3092	3042	12.55
3	A	3041	2992	12.65
4	A	3024	2976	1.62
5	A	2930	2883	5.70
6	A	1771	1743	223.85
7	A	1664	1638	76.92
8	A	1587	1562	30.75
9	A	1383	1361	23.00
10	A	1353	1332	2.20
11	A	1296	1275	46.98
12	A	1273	1252	22.70
13	A	1212	1192	14.92
14	A	1182	1163	9.97
15	A	1092	1075	6.41
16	A	1000	984	3.02
17	A	980	965	0.67
18	A	957	942	14.18
19	A	935	920	5.94
20	A	927	912	15.02
21	A	813	800	2.76
22	A	777	764	3.74
23	A	754	741	22.57
24	A	610	600	0.90
25	A	532	523	2.06
26	A	453	446	6.08
27	A	436	430	8.09
28	A	402	396	1.60
29	A	228	225	1.25
30	A	84	82	12.26

Atom	x (Å)	y (Å)	z (Å)
N1	-1.821	0.044	-0.103
C2	-1.200	-1.077	-0.070
C3	0.253	-1.232	0.141
C4	1.070	0.029	0.007
C5	0.287	1.245	0.091
C6	-1.062	1.194	0.025
O7	2.276	0.004	-0.143
H8	-1.803	-1.992	-0.189
H9	0.690	-2.051	-0.457
H10	0.825	2.197	0.116
H11	-1.651	2.120	0.034
H12	0.390	-1.571	1.193

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2820	2.4476	2.8932	2.4339	1.3840	4.0978	2.0374	3.2893	3.4188	2.0875	3.0293
C2	1.2820		1.4764	2.5261	2.7620	2.2771	3.6412	1.1021	2.1610	3.8542	3.2302	2.0896
C3	2.4476	1.4764		1.5086	2.4781	2.7620	2.3881	2.2167	1.1044	3.4766	3.8566	1.1136
C4	2.8932	2.5261	1.5086		1.4488	2.4292	1.2160	3.5180	2.1654	2.1842	3.4314	2.1040
C5	2.4339	2.7620	2.4781	1.4488		1.3512	2.3565	3.8630	3.3660	1.0939	2.1267	3.0253
C6	1.3840	2.2771	2.7620	2.4292	1.3512		3.5477	3.2776	3.7191	2.1392	1.0975	3.3339
O7	4.0978	3.6412	2.3881	1.2160	2.3565	3.5477		4.5417	2.6156	2.6419	4.4642	2.7970
H8	2.0374	1.1021	2.2167	3.5180	3.8630	3.2776	4.5417		2.5078	4.9544	4.1204	2.6266
H9	3.2893	2.1610	1.1044	2.1654	3.3660	3.7191	2.6156	2.5078		4.2889	4.8081	1.7449
H10	3.4188	3.8542	3.4766	2.1842	1.0939	2.1392	2.6419	4.9544	4.2889		2.4788	3.9424
H11	2.0875	3.2302	3.8566	3.4314	2.1267	1.0975	4.4642	4.1204	4.8081	2.4788		4.3738
H12	3.0293	2.0896	1.1136	2.1040	3.0253	3.3339	2.7970	2.6266	1.7449	3.9424	4.3738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.929	N1	C2	H8	117.228
N1	C6	C5	125.708	N1	C6	H11	114.039
C2	N1	C6	117.272	C2	C3	C4	115.612
C2	C3	H9	112.933	C2	C3	H12	106.736
C3	C2	H8	117.833	C3	C4	C5	113.826
C3	C4	O7	122.074	C4	C3	H9	110.982
C4	C3	H12	105.730	C4	C5	C6	120.320
C4	C5	H10	117.736	C5	C4	O7	124.096
C5	C6	H11	120.217	C6	C5	H10	121.708
H9	C3	H12	103.763

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.137
2	C	-0.024
3	C	-0.481
4	C	0.322
5	C	-0.195
6	C	-0.056
7	O	-0.288
8	H	0.153
9	H	0.192
10	H	0.148
11	H	0.152
12	H	0.215

	x	y	z	Total
	-1.414	-0.874	0.668	1.791
CHELPG
AIM
ESP

	x	y	z
x	11.230	0.144	0.042
y	0.144	10.461	0.067
z	0.042	0.067	4.904

<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(2df,p)

States and conformations

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