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	hartrees
Energy at 0K	-323.414991
Energy at 298.15K	-323.421579
HF Energy	-323.414991
Nuclear repulsion energy	273.954432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3716	3540	113.16
2	A₁	3267	3112	0.05
3	A₁	3236	3082	4.58
4	A₁	1761	1678	678.20
5	A₁	1707	1626	0.61
6	A₁	1449	1380	0.01
7	A₁	1215	1158	21.22
8	A₁	1038	988	6.35
9	A₁	1009	961	59.46
10	A₁	826	787	4.77
11	A₁	524	499	8.02
12	A₂	983	936	0.00
13	A₂	809	771	0.00
14	A₂	425	404	0.00
15	B₁	974	928	0.41
16	B₁	855	814	83.85
17	B₁	721	687	17.99
18	B₁	541	516	41.89
19	B₁	431	411	69.19
20	B₁	157	149	0.69
21	B₂	3265	3111	4.04
22	B₂	3235	3082	4.82
23	B₂	1653	1574	2.96
24	B₂	1576	1501	123.84
25	B₂	1432	1364	0.10
26	B₂	1282	1221	9.99
27	B₂	1271	1211	0.79
28	B₂	1096	1044	3.11
29	B₂	630	600	1.57
30	B₂	461	439	5.40

Atom	y (Å)	z (Å)
N1	0.000	-1.723
C2	1.190	-1.045
C3	1.227	0.307
C4	0.000	1.104
C5	-1.227	0.307
C6	-1.190	-1.045
O7	0.000	2.336
H8	2.083	-1.660
H9	2.178	0.826
H10	-2.178	0.826
H11	-2.083	-1.660
H12	0.000	-2.729

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3696	2.3720	2.8266	2.3720	1.3696	4.0587	2.0837	3.3529	3.3529	2.0837	1.0063
C2	1.3696		1.3527	2.4562	2.7695	2.3802	3.5841	1.0837	2.1159	3.8531	3.3300	2.0623
C3	2.3720	1.3527		1.4627	2.4537	2.7695	2.3707	2.1449	1.0836	3.4443	3.8498	3.2749
C4	2.8266	2.4562	1.4627		1.4627	2.4562	1.2321	3.4602	2.1958	2.1958	3.4602	3.8329
C5	2.3720	2.7695	2.4537	1.4627		1.3527	2.3707	3.8498	3.4443	1.0836	2.1449	3.2749
C6	1.3696	2.3802	2.7695	2.4562	1.3527		3.5841	3.3300	3.8531	2.1159	1.0837	2.0623
O7	4.0587	3.5841	2.3707	1.2321	2.3707	3.5841		4.5056	2.6502	2.6502	4.5056	5.0650
H8	2.0837	1.0837	2.1449	3.4602	3.8498	3.3300	4.5056		2.4875	4.9329	4.1654	2.3413
H9	3.3529	2.1159	1.0836	2.1958	3.4443	3.8531	2.6502	2.4875		4.3563	4.9329	4.1695
H10	3.3529	3.8531	3.4443	2.1958	1.0836	2.1159	2.6502	4.9329	4.3563		2.4875	4.1695
H11	2.0837	3.3300	3.8498	3.4602	2.1449	1.0837	4.5056	4.1654	4.9329	2.4875		2.3413
H12	1.0063	2.0623	3.2749	3.8329	3.2749	2.0623	5.0650	2.3413	4.1695	4.1695	2.3413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.223	N1	C2	H8	115.785
N1	C6	C5	121.223	N1	C6	H11	115.785
C2	N1	C6	120.667	C2	N1	H12	119.667
C2	C3	C4	121.434	C2	C3	H9	120.166
C3	C2	H8	122.992	C3	C4	C5	114.019
C3	C4	O7	122.991	C4	C3	H9	118.400
C4	C5	C6	121.434	C4	C5	H10	118.400
C5	C4	O7	122.991	C5	C6	H11	122.992
C6	N1	H12	119.667	C6	C5	H10	120.166

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.294
2	C	-0.288
3	C	0.321
4	C	-0.244
5	C	0.321
6	C	-0.288
7	O	-0.558
8	H	0.174
9	H	0.176
10	H	0.176
11	H	0.174
12	H	0.329

<r²>	178.700
(<r²>)^1/2	13.368

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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