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	hartrees
Energy at 0K	-323.631538
Energy at 298.15K	-323.638148
HF Energy	-323.631538
Nuclear repulsion energy	274.384447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3653	3534	97.59
2	A₁	3212	3108	0.39
3	A₁	3192	3088	4.39
4	A₁	1699	1643	549.77
5	A₁	1661	1607	35.22
6	A₁	1438	1391	0.18
7	A₁	1203	1164	18.02
8	A₁	1024	991	0.47
9	A₁	1000	968	57.86
10	A₁	813	786	5.29
11	A₁	523	506	8.74
12	A₂	982	950	0.00
13	A₂	812	786	0.00
14	A₂	426	413	0.00
15	B₁	977	945	0.25
16	B₁	867	838	63.49
17	B₁	731	708	17.88
18	B₁	548	530	40.83
19	B₁	444	430	49.47
20	B₁	161	156	0.78
21	B₂	3211	3106	5.32
22	B₂	3191	3088	2.57
23	B₂	1623	1570	6.18
24	B₂	1527	1477	87.75
25	B₂	1416	1370	0.05
26	B₂	1262	1221	10.99
27	B₂	1251	1210	0.36
28	B₂	1076	1041	2.01
29	B₂	627	606	1.45
30	B₂	458	444	4.94

Atom	y (Å)	z (Å)
N1	0.000	-1.721
C2	1.189	-1.043
C3	1.224	0.306
C4	0.000	1.104
C5	-1.224	0.306
C6	-1.189	-1.043
O7	0.000	2.334
H8	2.077	-1.659
H9	2.172	0.825
H10	-2.172	0.825
H11	-2.077	-1.659
H12	0.000	-2.725

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3689	2.3681	2.8255	2.3681	1.3689	4.0553	2.0783	3.3462	3.3462	2.0783	1.0039
C2	1.3689		1.3496	2.4550	2.7652	2.3787	3.5807	1.0803	2.1105	3.8451	3.3241	2.0598
C3	2.3681	1.3496		1.4619	2.4489	2.7652	2.3693	2.1414	1.0799	3.4354	3.8419	3.2688
C4	2.8255	2.4550	1.4619		1.4619	2.4550	1.2298	3.4566	2.1895	2.1895	3.4566	3.8294
C5	2.3681	2.7652	2.4489	1.4619		1.3496	2.3693	3.8419	3.4354	1.0799	2.1414	3.2688
C6	1.3689	2.3787	2.7652	2.4550	1.3496		3.5807	3.3241	3.8451	2.1105	1.0803	2.0598
O7	4.0553	3.5807	2.3693	1.2298	2.3693	3.5807		4.5007	2.6446	2.6446	4.5007	5.0592
H8	2.0783	1.0803	2.1414	3.4566	3.8419	3.3241	4.5007		2.4849	4.9213	4.1548	2.3352
H9	3.3462	2.1105	1.0799	2.1895	3.4354	3.8451	2.6446	2.4849		4.3431	4.9213	4.1612
H10	3.3462	3.8451	3.4354	2.1895	1.0799	2.1105	2.6446	4.9213	4.3431		2.4849	4.1612
H11	2.0783	3.3241	3.8419	3.4566	2.1414	1.0803	4.5007	4.1548	4.9213	2.4849		2.3352
H12	1.0039	2.0598	3.2688	3.8294	3.2688	2.0598	5.0592	2.3352	4.1612	4.1612	2.3352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.172	N1	C2	H8	115.613
N1	C6	C5	121.172	N1	C6	H11	115.613
C2	N1	C6	120.641	C2	N1	H12	119.680
C2	C3	C4	121.619	C2	C3	H9	120.210
C3	C2	H8	123.215	C3	C4	C5	113.777
C3	C4	O7	123.111	C4	C3	H9	118.171
C4	C5	C6	121.619	C4	C5	H10	118.171
C5	C4	O7	123.111	C5	C6	H11	123.215
C6	N1	H12	119.680	C6	C5	H10	120.210

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

using model chemistry: B3LYP/aug-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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All results from a given calculation for C5H5NO (4(1H)-Pryidinone)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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