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	hartrees
Energy at 0K	-323.500787
Energy at 298.15K	-323.506973
Nuclear repulsion energy	271.063923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3101	6.85
2	A'	3191	3077	10.86
3	A'	3127	3015	21.25
4	A'	3031	2922	0.27
5	A'	1749	1686	349.03
6	A'	1688	1627	62.12
7	A'	1608	1551	44.19
8	A'	1430	1379	12.55
9	A'	1407	1357	6.08
10	A'	1393	1343	49.31
11	A'	1327	1280	9.99
12	A'	1244	1199	28.37
13	A'	1219	1175	19.47
14	A'	1003	968	4.30
15	A'	979	944	18.82
16	A'	920	887	13.50
17	A'	766	739	4.28
18	A'	624	602	1.28
19	A'	491	473	4.19
20	A'	453	437	10.57
21	A"	3059	2949	0.01
22	A"	1182	1140	3.53
23	A"	1018	982	0.38
24	A"	985	950	3.89
25	A"	839	809	1.20
26	A"	800	772	28.98
27	A"	532	513	1.53
28	A"	433	418	6.86
29	A"	256	246	0.59
30	A"	50	48	15.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.093	-1.845	0.000
C2	-1.048	-1.255	0.000
C3	-1.268	0.230	0.000
C4	0.000	1.078	0.000
C5	1.255	0.323	0.000
C6	1.243	-1.031	0.000
O7	-0.051	2.303	0.000
H8	-1.935	-1.893	0.000
H9	-1.881	0.510	0.869
H10	2.185	0.883	0.000
H11	2.173	-1.592	0.000
H12	-1.881	0.510	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2849	2.4815	2.9247	2.4598	1.4087	4.1503	2.0290	3.1932	3.4377	2.0953	3.1932
C2	1.2849		1.5012	2.5580	2.7922	2.3022	3.6951	1.0923	2.1363	3.8763	3.2391	2.1363
C3	2.4815	1.5012		1.5255	2.5249	2.8098	2.4036	2.2250	1.0998	3.5141	3.8941	1.0998
C4	2.9247	2.5580	1.5255		1.4649	2.4483	1.2257	3.5456	2.1484	2.1936	3.4434	2.1484
C5	2.4598	2.7922	2.5249	1.4649		1.3541	2.3720	3.8843	3.2595	1.0854	2.1243	3.2595
C6	1.4087	2.3022	2.8098	2.4483	1.3541		3.5763	3.2929	3.5898	2.1333	1.0867	3.5898
O7	4.1503	3.6951	2.4036	1.2257	2.3720	3.5763		4.5991	2.7052	2.6487	4.4859	2.7052
H8	2.0290	1.0923	2.2250	3.5456	3.8843	3.2929	4.5991		2.5555	4.9679	4.1194	2.5555
H9	3.1932	2.1363	1.0998	2.1484	3.2595	3.5898	2.7052	2.5555		4.1742	4.6486	1.7389
H10	3.4377	3.8763	3.5141	2.1936	1.0854	2.1333	2.6487	4.9679	4.1742		2.4758	4.1742
H11	2.0953	3.2391	3.8941	3.4434	2.1243	1.0867	4.4859	4.1194	4.6486	2.4758		4.6486
H12	3.1932	2.1363	1.0998	2.1484	3.2595	3.5898	2.7052	2.5555	1.7389	4.1742	4.6486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.741	N1	C2	H8	116.964
N1	C6	C5	125.812	N1	C6	H11	113.582
C2	N1	C6	117.378	C2	C3	C4	115.369
C2	C3	H9	109.463	C2	C3	H12	109.463
C3	C2	H8	117.295	C3	C4	C5	115.183
C3	C4	O7	121.390	C4	C3	H9	108.755
C4	C3	H12	108.755	C4	C5	C6	120.517
C4	C5	H10	117.898	C5	C4	O7	123.427
C5	C6	H11	120.606	C6	C5	H10	121.585
H9	C3	H12	104.473

All results from a given calculation for C₅H₅NO (4(3H)-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	-0.144
2	C	-0.130
3	C	-0.009
4	C	-0.157
5	C	0.414
6	C	-0.351
7	O	-0.462
8	H	0.142
9	H	0.202
10	H	0.149
11	H	0.144
12	H	0.202

	x	y	z	Total
	-0.924	-1.822	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	10.938	-0.022	0.000
y	-0.022	12.665	0.000
z	0.000	0.000	5.943

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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