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	hartrees
Energy at 0K	-323.600633
Energy at 298.15K	-323.606851
HF Energy	-323.600633
Nuclear repulsion energy	272.292651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3091	5.69
2	A'	3168	3065	10.22
3	A'	3100	3000	20.57
4	A'	3018	2920	0.30
5	A'	1737	1681	342.68
6	A'	1682	1628	59.21
7	A'	1600	1548	45.41
8	A'	1431	1384	13.28
9	A'	1406	1361	4.37
10	A'	1388	1343	49.42
11	A'	1322	1279	9.23
12	A'	1239	1199	29.05
13	A'	1216	1177	18.73
14	A'	1002	969	2.42
15	A'	979	948	22.65
16	A'	917	888	14.26
17	A'	763	738	4.02
18	A'	624	604	1.30
19	A'	493	477	3.72
20	A'	455	441	10.55
21	A"	3038	2939	0.02
22	A"	1189	1150	2.91
23	A"	1030	996	0.10
24	A"	992	960	3.88
25	A"	844	817	1.62
26	A"	808	782	25.75
27	A"	535	517	1.40
28	A"	434	420	6.77
29	A"	256	247	0.67
30	A"	44	43	14.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	-1.834	0.000
C2	-1.046	-1.253	0.000
C3	-1.267	0.230	0.000
C4	0.000	1.080	0.000
C5	1.254	0.317	0.000
C6	1.241	-1.026	0.000
O7	-0.046	2.292	0.000
H8	-1.935	-1.883	0.000
H9	-1.873	0.508	0.868
H10	2.180	0.875	0.000
H11	2.165	-1.591	0.000
H12	-1.873	0.508	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2730	2.4683	2.9154	2.4471	1.4085	4.1274	2.0224	3.1741	3.4235	2.0920	3.1741
C2	1.2730		1.5002	2.5575	2.7853	2.2984	3.6833	1.0894	2.1301	3.8651	3.2287	2.1301
C3	2.4683	1.5002		1.5252	2.5222	2.8049	2.3953	2.2171	1.0943	3.5062	3.8850	1.0943
C4	2.9154	2.5575	1.5252		1.4682	2.4451	1.2121	3.5395	2.1420	2.1895	3.4387	2.1420
C5	2.4471	2.7853	2.5222	1.4682		1.3435	2.3642	3.8746	3.2507	1.0811	2.1145	3.2507
C6	1.4085	2.2984	2.8049	2.4451	1.3435		3.5588	3.2896	3.5779	2.1209	1.0829	3.5779
O7	4.1274	3.6833	2.3953	1.2121	2.3642	3.5588		4.5824	2.6968	2.6382	4.4682	2.6968
H8	2.0224	1.0894	2.2171	3.5395	3.8746	3.2896	4.5824		2.5444	4.9541	4.1101	2.5444
H9	3.1741	2.1301	1.0943	2.1420	3.2507	3.5779	2.6968	2.5444		4.1608	4.6325	1.7357
H10	3.4235	3.8651	3.5062	2.1895	1.0811	2.1209	2.6382	4.9541	4.1608		2.4668	4.1608
H11	2.0920	3.2287	3.8850	3.4387	2.1145	1.0829	4.4682	4.1101	4.6325	2.4668		4.6325
H12	3.1741	2.1301	1.0943	2.1420	3.2507	3.5779	2.6968	2.5444	1.7357	4.1608	4.6325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.568	N1	C2	H8	117.549
N1	C6	C5	125.535	N1	C6	H11	113.575
C2	N1	C6	117.905	C2	C3	C4	115.416
C2	C3	H9	109.381	C2	C3	H12	109.381
C3	C2	H8	116.883	C3	C4	C5	114.811
C3	C4	O7	121.686	C4	C3	H9	108.597
C4	C3	H12	108.597	C4	C5	C6	120.764
C4	C5	H10	117.577	C5	C4	O7	123.502
C5	C6	H11	120.889	C6	C5	H10	121.659
H9	C3	H12	104.950

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	N	-0.340
2	C	-0.519
3	C	-0.004
4	C	0.619
5	C	-0.260
6	C	-0.374
7	O	-0.807
8	H	0.484
9	H	0.181
10	H	0.275
11	H	0.562
12	H	0.181

	x	y	z	Total
	-0.872	-1.802	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	11.356	0.030	0.000
y	0.030	12.819	0.000
z	0.000	0.000	6.466

<r²>	179.576
(<r²>)^1/2	13.401

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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