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	hartrees
Energy at 0K	-323.512744
Energy at 298.15K	-323.519408
HF Energy	-323.512744
Nuclear repulsion energy	275.117568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3699	3539	103.77
2	A₁	3244	3104	0.05
3	A₁	3215	3076	3.83
4	A₁	1749	1673	671.28
5	A₁	1701	1627	1.08
6	A₁	1449	1386	0.02
7	A₁	1213	1160	20.04
8	A₁	1037	992	2.46
9	A₁	1011	967	60.70
10	A₁	821	785	7.06
11	A₁	526	504	8.35
12	A₂	999	955	0.00
13	A₂	819	784	0.00
14	A₂	432	414	0.00
15	B₁	995	952	0.01
16	B₁	879	841	66.12
17	B₁	741	708	19.82
18	B₁	557	533	42.52
19	B₁	449	430	52.31
20	B₁	160	153	0.74
21	B₂	3243	3103	3.66
22	B₂	3214	3075	3.45
23	B₂	1648	1577	3.18
24	B₂	1563	1495	108.60
25	B₂	1429	1367	0.00
26	B₂	1275	1220	11.65
27	B₂	1266	1211	0.05
28	B₂	1093	1046	2.16
29	B₂	629	602	1.25
30	B₂	463	443	5.19

Atom	y (Å)	z (Å)
N1	0.000	-1.714
C2	1.185	-1.039
C3	1.222	0.305
C4	0.000	1.099
C5	-1.222	0.305
C6	-1.185	-1.039
O7	0.000	2.324
H8	2.074	-1.652
H9	2.170	0.821
H10	-2.170	0.821
H11	-2.074	-1.652
H12	0.000	-2.716

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3637	2.3601	2.8127	2.3601	1.3637	4.0379	2.0749	3.3371	3.3371	2.0749	1.0019
C2	1.3637		1.3447	2.4443	2.7569	2.3699	3.5657	1.0798	2.1049	3.8365	3.3161	2.0532
C3	2.3601	1.3447		1.4571	2.4441	2.7569	2.3599	2.1345	1.0796	3.4315	3.8333	3.2588
C4	2.8127	2.4443	1.4571		1.4571	2.4443	1.2252	3.4450	2.1882	2.1882	3.4450	3.8146
C5	2.3601	2.7569	2.4441	1.4571		1.3447	2.3599	3.8333	3.4315	1.0796	2.1345	3.2588
C6	1.3637	2.3699	2.7569	2.4443	1.3447		3.5657	3.3161	3.8365	2.1049	1.0798	2.0532
O7	4.0379	3.5657	2.3599	1.2252	2.3599	3.5657		4.4843	2.6401	2.6401	4.4843	5.0398
H8	2.0749	1.0798	2.1345	3.4450	3.8333	3.3161	4.4843		2.4748	4.9123	4.1479	2.3309
H9	3.3371	2.1049	1.0796	2.1882	3.4315	3.8365	2.6401	2.4748		4.3410	4.9123	4.1496
H10	3.3371	3.8365	3.4315	2.1882	1.0796	2.1049	2.6401	4.9123	4.3410		2.4748	4.1496
H11	2.0749	3.3161	3.8333	3.4450	2.1345	1.0798	4.4843	4.1479	4.9123	2.4748		2.3309
H12	1.0019	2.0532	3.2588	3.8146	3.2588	2.0532	5.0398	2.3309	4.1496	4.1496	2.3309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.242	N1	C2	H8	115.754
N1	C6	C5	121.242	N1	C6	H11	115.754
C2	N1	C6	120.675	C2	N1	H12	119.663
C2	C3	C4	121.421	C2	C3	H9	120.117
C3	C2	H8	123.004	C3	C4	C5	113.999
C3	C4	O7	123.001	C4	C3	H9	118.462
C4	C5	C6	121.421	C4	C5	H10	118.462
C5	C4	O7	123.001	C5	C6	H11	123.004
C6	N1	H12	119.663	C6	C5	H10	120.117

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

using model chemistry: wB97X-D/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	-0.014
2	C	-0.440
3	C	-0.410
4	C	0.647
5	C	-0.410
6	C	-0.440
7	O	-0.971
8	H	0.635
9	H	0.407
10	H	0.407
11	H	0.635
12	H	-0.047

<r²>	177.297
(<r²>)^1/2	13.315

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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