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	hartrees
Energy at 0K	-323.294742
Energy at 298.15K
HF Energy	-323.294742
Nuclear repulsion energy	270.067901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3106	11.37
2	A'	3129	3075	16.07
3	A'	3068	3015	29.84
4	A'	2980	2928	0.10
5	A'	1687	1658	321.90
6	A'	1632	1604	54.08
7	A'	1554	1527	37.57
8	A'	1399	1375	11.10
9	A'	1376	1353	4.47
10	A'	1357	1333	51.96
11	A'	1289	1267	9.71
12	A'	1212	1191	25.22
13	A'	1195	1174	19.64
14	A'	983	967	3.08
15	A'	959	942	17.45
16	A'	899	884	12.28
17	A'	751	738	4.54
18	A'	611	601	0.84
19	A'	482	474	3.97
20	A'	442	434	8.85
21	A"	3011	2959	0.14
22	A"	1152	1132	3.32
23	A"	979	963	0.54
24	A"	948	932	3.61
25	A"	815	801	1.72
26	A"	769	755	26.11
27	A"	511	503	2.78
28	A"	407	400	5.75
29	A"	235	231	0.51
30	A"	40i	39i	14.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.099	-1.855	0.000
C2	-1.049	-1.260	0.000
C3	-1.269	0.227	0.000
C4	0.000	1.083	0.000
C5	1.256	0.328	0.000
C6	1.246	-1.035	0.000
O7	-0.056	2.316	0.000
H8	-1.938	-1.902	0.000
H9	-1.887	0.506	0.871
H10	2.190	0.888	0.000
H11	2.182	-1.596	0.000
H12	-1.887	0.506	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2932	2.4908	2.9397	2.4700	1.4090	4.1731	2.0379	3.2053	3.4487	2.0986	3.2053
C2	1.2932		1.5028	2.5676	2.7989	2.3058	3.7110	1.0965	2.1396	3.8866	3.2484	2.1396
C3	2.4908	1.5028		1.5315	2.5270	2.8139	2.4158	2.2312	1.1034	3.5218	3.9028	1.1034
C4	2.9397	2.5676	1.5315		1.4653	2.4579	1.2335	3.5594	2.1569	2.1983	3.4553	2.1569
C5	2.4700	2.7989	2.5270	1.4653		1.3635	2.3813	3.8952	3.2656	1.0893	2.1353	3.2656
C6	1.4090	2.3058	2.8139	2.4579	1.3635		3.5950	3.2997	3.5981	2.1429	1.0911	3.5981
O7	4.1731	3.7110	2.4158	1.2335	2.3813	3.5950		4.6185	2.7176	2.6608	4.5064	2.7176
H8	2.0379	1.0965	2.2312	3.5594	3.8952	3.2997	4.6185		2.5610	4.9825	4.1313	2.5610
H9	3.2053	2.1396	1.1034	2.1569	3.2656	3.5981	2.7176	2.5610		4.1859	4.6614	1.7417
H10	3.4487	3.8866	3.5218	2.1983	1.0893	2.1429	2.6608	4.9825	4.1859		2.4843	4.1859
H11	2.0986	3.2484	3.9028	3.4553	2.1353	1.0911	4.5064	4.1313	4.6614	2.4843		4.6614
H12	3.2053	2.1396	1.1034	2.1569	3.2656	3.5981	2.7176	2.5610	1.7417	4.1859	4.6614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.864	N1	C2	H8	116.786
N1	C6	C5	125.853	N1	C6	H11	113.398
C2	N1	C6	117.088	C2	C3	C4	115.568
C2	C3	H9	109.431	C2	C3	H12	109.431
C3	C2	H8	117.350	C3	C4	C5	114.973
C3	C4	O7	121.574	C4	C3	H9	108.722
C4	C3	H12	108.722	C4	C5	C6	120.655
C4	C5	H10	117.799	C5	C4	O7	123.453
C5	C6	H11	120.749	C6	C5	H10	121.547
H9	C3	H12	104.373

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

using model chemistry: B97D3/6-31+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	-0.097
2	C	-0.173
3	C	0.025
4	C	-0.268
5	C	0.451
6	C	-0.390
7	O	-0.423
8	H	0.149
9	H	0.208
10	H	0.157
11	H	0.151
12	H	0.208

	x	y	z	Total
	-0.892	-1.796	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	11.389	-0.004	0.000
y	-0.004	13.125	0.000
z	0.000	0.000	6.034

<r²>	182.121
(<r²>)^1/2	13.495

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

using model chemistry: B97D3/6-31+G**

States and conformations

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