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	hartrees
Energy at 0K	-323.276621
Energy at 298.15K	-323.283241
HF Energy	-323.276621
Nuclear repulsion energy	275.145692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3548	103.45
2	A'	3232	3106	0.22
3	A'	3231	3105	4.69
4	A'	3208	3083	4.42
5	A'	3207	3083	3.45
6	A'	1746	1678	523.16
7	A'	1694	1628	0.17
8	A'	1639	1576	3.95
9	A'	1559	1498	98.49
10	A'	1442	1386	0.20
11	A'	1425	1369	0.00
12	A'	1268	1219	8.97
13	A'	1256	1207	0.78
14	A'	1203	1156	15.25
15	A'	1084	1042	3.27
16	A'	1031	991	3.85
17	A'	1010	971	48.69
18	A'	825	793	3.35
19	A'	627	602	1.22
20	A'	522	502	8.10
21	A'	458	440	5.11
22	A"	983	945	0.00
23	A"	978	940	0.26
24	A"	872	838	67.38
25	A"	814	782	0.00
26	A"	734	706	17.59
27	A"	545	524	35.58
28	A"	441	424	54.39
29	A"	427	410	0.00
30	A"	162	155	0.54

Atom	x (Å)	y (Å)
N1	0.000	-1.720
C2	-1.183	-1.043
C3	-1.222	0.304
C4	0.000	1.110
C5	1.222	0.304
C6	1.183	-1.043
O7	-0.000	2.330
H8	-2.074	-1.659
H9	-2.170	0.823
H10	2.170	0.823
H11	2.074	-1.659
H12	0.000	-2.723

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3634	2.3644	2.8301	2.3644	1.3634	4.0498	2.0745	3.3434	3.3434	2.0745	1.0026
C2	1.3634		1.3472	2.4562	2.7562	2.3661	3.5737	1.0828	2.1108	3.8372	3.3144	2.0550
C3	2.3644	1.3472		1.4637	2.4437	2.7562	2.3656	2.1395	1.0810	3.4312	3.8356	3.2642
C4	2.8301	2.4562	1.4637		1.4637	2.4562	1.2197	3.4590	2.1887	2.1887	3.4590	3.8327
C5	2.3644	2.7562	2.4437	1.4637		1.3472	2.3656	3.8356	3.4312	1.0810	2.1395	3.2642
C6	1.3634	2.3661	2.7562	2.4562	1.3472		3.5737	3.3144	3.8372	2.1108	1.0828	2.0550
O7	4.0498	3.5737	2.3656	1.2197	2.3656	3.5737		4.4951	2.6414	2.6414	4.4951	5.0525
H8	2.0745	1.0828	2.1395	3.4590	3.8356	3.3144	4.4951		2.4839	4.9160	4.1471	2.3307
H9	3.3434	2.1108	1.0810	2.1887	3.4312	3.8372	2.6414	2.4839		4.3397	4.9160	4.1574
H10	3.3434	3.8372	3.4312	2.1887	1.0810	2.1108	2.6414	4.9160	4.3397		2.4839	4.1574
H11	2.0745	3.3144	3.8356	3.4590	2.1395	1.0828	4.4951	4.1471	4.9160	2.4839		2.3307
H12	1.0026	2.0550	3.2642	3.8327	3.2642	2.0550	5.0525	2.3307	4.1574	4.1574	2.3307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.452	N1	C2	H8	115.522
N1	C6	C5	121.452	N1	C6	H11	115.522
C2	N1	C6	120.395	C2	N1	H12	119.802
C2	C3	C4	121.758	C2	C3	H9	120.366
C3	C2	H8	123.026	C3	C4	C5	113.185
C3	C4	O7	123.407	C4	C3	H9	117.876
C4	C5	C6	121.758	C4	C5	H10	117.876
C5	C4	O7	123.407	C5	C6	H11	123.026
C6	N1	H12	119.802	C6	C5	H10	120.366

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.017
2	C	-0.064
3	C	-0.193
4	C	0.215
5	C	-0.193
6	C	-0.064
7	O	-0.355
8	H	0.128
9	H	0.130
10	H	0.130
11	H	0.128
12	H	0.153

<r²>	177.099
(<r²>)^1/2	13.308

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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