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	hartrees
Energy at 0K	-323.529206
Energy at 298.15K	-323.535712
Nuclear repulsion energy	273.110438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3533	102.05
2	A'	3231	3115	0.50
3	A'	3230	3114	7.13
4	A'	3211	3096	4.95
5	A'	3211	3096	3.37
6	A'	1711	1650	571.09
7	A'	1666	1606	21.01
8	A'	1625	1567	5.90
9	A'	1537	1482	100.68
10	A'	1436	1385	0.25
11	A'	1417	1366	0.14
12	A'	1266	1221	9.75
13	A'	1254	1209	0.67
14	A'	1204	1161	18.89
15	A'	1078	1039	2.84
16	A'	1022	985	0.54
17	A'	999	963	59.26
18	A'	816	786	3.70
19	A'	626	604	1.83
20	A'	520	501	8.23
21	A'	456	439	5.08
22	A"	963	928	0.00
23	A"	956	921	0.00
24	A"	848	817	77.10
25	A"	801	772	0.00
26	A"	712	687	19.39
27	A"	530	511	34.92
28	A"	423	407	66.06
29	A"	420	405	0.00
30	A"	158	153	0.70

Atom	x (Å)	y (Å)
N1	0.000	-1.731
C2	1.194	-1.050
C3	1.229	0.308
C4	0.000	1.108
C5	-1.229	0.308
C6	-1.194	-1.050
O7	0.000	2.347
H8	2.086	-1.667
H9	2.180	0.830
H10	-2.180	0.830
H11	-2.086	-1.667
H12	0.000	-2.739

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3746	2.3807	2.8390	2.3807	1.3746	4.0775	2.0875	3.3625	3.3625	2.0875	1.0084
C2	1.3746		1.3586	2.4667	2.7781	2.3885	3.6007	1.0846	2.1224	3.8622	3.3382	2.0686
C3	2.3807	1.3586		1.4667	2.4584	2.7781	2.3806	2.1529	1.0842	3.4486	3.8592	3.2858
C4	2.8390	2.4667	1.4667		1.4667	2.4667	1.2385	3.4719	2.1974	2.1974	3.4719	3.8474
C5	2.3807	2.7781	2.4584	1.4667		1.3586	2.3806	3.8592	3.4486	1.0842	2.1529	3.2858
C6	1.3746	2.3885	2.7781	2.4667	1.3586		3.6007	3.3382	3.8622	2.1224	1.0846	2.0686
O7	4.0775	3.6007	2.3806	1.2385	2.3806	3.6007		4.5235	2.6557	2.6557	4.5235	5.0859
H8	2.0875	1.0846	2.1529	3.4719	3.8592	3.3382	4.5235		2.4981	4.9429	4.1730	2.3459
H9	3.3625	2.1224	1.0842	2.1974	3.4486	3.8622	2.6557	2.4981		4.3594	4.9429	4.1818
H10	3.3625	3.8622	3.4486	2.1974	1.0842	2.1224	2.6557	4.9429	4.3594		2.4981	4.1818
H11	2.0875	3.3382	3.8592	3.4719	2.1529	1.0846	4.5235	4.1730	4.9429	2.4981		2.3459
H12	1.0084	2.0686	3.2858	3.8474	3.2858	2.0686	5.0859	2.3459	4.1818	4.1818	2.3459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.158	N1	C2	H8	115.667
N1	C6	C5	121.158	N1	C6	H11	115.667
C2	N1	C6	120.636	C2	N1	H12	119.682
C2	C3	C4	121.587	C2	C3	H9	120.232
C3	C2	H8	123.176	C3	C4	C5	113.875
C3	C4	O7	123.063	C4	C3	H9	118.181
C4	C5	C6	121.587	C4	C5	H10	118.181
C5	C4	O7	123.063	C5	C6	H11	123.176
C6	N1	H12	119.682	C6	C5	H10	120.232

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

using model chemistry: B3LYP/6-31+G**

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	-0.281
2	C	-0.302
3	C	0.398
4	C	-0.239
5	C	0.398
6	C	-0.302
7	O	-0.559
8	H	0.146
9	H	0.144
10	H	0.144
11	H	0.146
12	H	0.307

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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