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	hartrees
Energy at 0K	-323.445837
Energy at 298.15K	-323.452031
HF Energy	-323.445837
Nuclear repulsion energy	272.398983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3087	5.88
2	A'	3197	3058	11.88
3	A'	3128	2992	22.87
4	A'	3048	2915	0.27
5	A'	1819	1740	321.04
6	A'	1728	1653	74.71
7	A'	1653	1582	45.91
8	A'	1435	1373	20.50
9	A'	1405	1344	4.12
10	A'	1391	1331	45.60
11	A'	1345	1286	16.95
12	A'	1248	1194	30.55
13	A'	1226	1173	18.26
14	A'	1014	970	5.59
15	A'	986	943	18.96
16	A'	932	891	15.20
17	A'	771	738	4.07
18	A'	627	600	1.45
19	A'	495	473	3.27
20	A'	459	439	11.16
21	A"	3082	2948	0.16
22	A"	1201	1149	3.75
23	A"	1039	994	0.21
24	A"	1003	960	4.00
25	A"	850	813	0.02
26	A"	819	783	34.59
27	A"	537	514	1.99
28	A"	432	413	6.56
29	A"	255	243	0.42
30	A"	21	20	14.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	-1.838	0.000
C2	-1.042	-1.246	0.000
C3	-1.260	0.233	0.000
C4	0.000	1.075	0.000
C5	1.250	0.319	0.000
C6	1.234	-1.024	0.000
O7	-0.048	2.287	0.000
H8	-1.926	-1.883	0.000
H9	-1.868	0.513	0.869
H10	2.179	0.875	0.000
H11	2.162	-1.586	0.000
H12	-1.868	0.513	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2751	2.4708	2.9143	2.4500	1.4066	4.1268	2.0141	3.1786	3.4258	2.0899	3.1786
C2	1.2751		1.4948	2.5440	2.7751	2.2871	3.6695	1.0899	2.1284	3.8566	3.2218	2.1284
C3	2.4708	1.4948		1.5159	2.5122	2.7934	2.3848	2.2181	1.0967	3.4992	3.8755	1.0967
C4	2.9143	2.5440	1.5159		1.4614	2.4348	1.2125	3.5299	2.1356	2.1885	3.4283	2.1356
C5	2.4500	2.7751	2.5122	1.4614		1.3423	2.3579	3.8648	3.2429	1.0829	2.1111	3.2429
C6	1.4066	2.2871	2.7934	2.4348	1.3423		3.5501	3.2753	3.5693	2.1208	1.0845	3.5693
O7	4.1268	3.6695	2.3848	1.2125	2.3579	3.5501		4.5729	2.6858	2.6372	4.4586	2.6858
H8	2.0141	1.0899	2.2181	3.5299	3.8648	3.2753	4.5729		2.5490	4.9458	4.0990	2.5490
H9	3.1786	2.1284	1.0967	2.1356	3.2429	3.5693	2.6858	2.5490		4.1553	4.6257	1.7385
H10	3.4258	3.8566	3.4992	2.1885	1.0829	2.1208	2.6372	4.9458	4.1553		2.4606	4.1553
H11	2.0899	3.2218	3.8755	3.4283	2.1111	1.0845	4.4586	4.0990	4.6257	2.4606		4.6257
H12	3.1786	2.1284	1.0967	2.1356	3.2429	3.5693	2.6858	2.5490	1.7385	4.1553	4.6257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.078	N1	C2	H8	116.564
N1	C6	C5	126.051	N1	C6	H11	113.423
C2	N1	C6	116.960	C2	C3	C4	115.340
C2	C3	H9	109.469	C2	C3	H12	109.469
C3	C2	H8	117.358	C3	C4	C5	115.074
C3	C4	O7	121.469	C4	C3	H9	108.592
C4	C3	H12	108.592	C4	C5	C6	120.498
C4	C5	H10	117.904	C5	C4	O7	123.457
C5	C6	H11	120.526	C6	C5	H10	121.598
H9	C3	H12	104.856

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

using model chemistry: wB97X-D/6-311G**

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	-0.297
2	C	0.067
3	C	-0.319
4	C	0.240
5	C	-0.211
6	C	0.053
7	O	-0.316
8	H	0.139
9	H	0.183
10	H	0.137
11	H	0.142
12	H	0.183

	x	y	z	Total
	-0.932	-1.552	0.000	1.810
CHELPG
AIM
ESP

	x	y	z
x	10.023	0.048	0.000
y	0.048	11.026	0.000
z	0.000	0.000	4.826

<r²>	178.914
(<r²>)^1/2	13.376

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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