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	hartrees
Energy at 0K	-323.418415
Energy at 298.15K	-323.424835
HF Energy	-323.418415
Nuclear repulsion energy	273.307165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3606	3556	76.92
2	A₁	3163	3118	0.39
3	A₁	3140	3096	10.14
4	A₁	1665	1641	398.95
5	A₁	1621	1598	28.69
6	A₁	1403	1384	0.05
7	A₁	1179	1163	12.45
8	A₁	1001	987	0.53
9	A₁	982	968	44.66
10	A₁	796	784	3.49
11	A₁	513	505	7.68
12	A₂	938	925	0.00
13	A₂	780	769	0.00
14	A₂	410	404	0.00
15	B₁	934	921	0.31
16	B₁	837	825	57.66
17	B₁	704	694	19.89
18	B₁	516	509	27.48
19	B₁	413	407	52.99
20	B₁	150	148	0.38
21	B₂	3161	3117	14.69
22	B₂	3140	3096	4.80
23	B₂	1585	1563	5.54
24	B₂	1493	1472	76.13
25	B₂	1381	1361	0.00
26	B₂	1235	1218	7.17
27	B₂	1218	1201	3.02
28	B₂	1051	1036	3.53
29	B₂	612	604	1.60
30	B₂	447	441	4.15

Atom	y (Å)	z (Å)
N1	0.000	-1.729
C2	1.193	-1.050
C3	1.227	0.307
C4	0.000	1.111
C5	-1.227	0.307
C6	-1.193	-1.050
O7	0.000	2.347
H8	2.084	-1.670
H9	2.178	0.826
H10	-2.178	0.826
H11	-2.084	-1.670
H12	0.000	-2.735

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3728	2.3763	2.8398	2.3763	1.3728	4.0759	2.0847	3.3571	3.3571	2.0847	1.0064
C2	1.3728		1.3574	2.4691	2.7744	2.3869	3.6010	1.0850	2.1189	3.8586	3.3355	2.0646
C3	2.3763	1.3574		1.4668	2.4530	2.7744	2.3808	2.1548	1.0842	3.4442	3.8558	3.2796
C4	2.8398	2.4691	1.4668		1.4668	2.4691	1.2361	3.4755	2.1969	2.1969	3.4755	3.8462
C5	2.3763	2.7744	2.4530	1.4668		1.3574	2.3808	3.8558	3.4442	1.0842	2.1548	3.2796
C6	1.3728	2.3869	2.7744	2.4691	1.3574		3.6010	3.3355	3.8586	2.1189	1.0850	2.0646
O7	4.0759	3.6010	2.3808	1.2361	2.3808	3.6010		4.5258	2.6570	2.6570	4.5258	5.0822
H8	2.0847	1.0850	2.1548	3.4755	3.8558	3.3355	4.5258		2.4979	4.9393	4.1678	2.3402
H9	3.3571	2.1189	1.0842	2.1969	3.4442	3.8586	2.6570	2.4979		4.3567	4.9393	4.1743
H10	3.3571	3.8586	3.4442	2.1969	1.0842	2.1189	2.6570	4.9393	4.3567		2.4979	4.1743
H11	2.0847	3.3355	3.8558	3.4755	2.1548	1.0850	4.5258	4.1678	4.9393	2.4979		2.3402
H12	1.0064	2.0646	3.2796	3.8462	3.2796	2.0646	5.0822	2.3402	4.1743	4.1743	2.3402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.961	N1	C2	H8	115.641
N1	C6	C5	120.961	N1	C6	H11	115.641
C2	N1	C6	120.823	C2	N1	H12	119.589
C2	C3	C4	121.851	C2	C3	H9	119.990
C3	C2	H8	123.398	C3	C4	C5	113.555
C3	C4	O7	123.223	C4	C3	H9	118.159
C4	C5	C6	121.851	C4	C5	H10	118.159
C5	C4	O7	123.223	C5	C6	H11	123.398
C6	N1	H12	119.589	C6	C5	H10	119.990

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

using model chemistry: B97D3/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	0.019
2	C	-0.074
3	C	-0.141
4	C	0.182
5	C	-0.141
6	C	-0.074
7	O	-0.346
8	H	0.107
9	H	0.110
10	H	0.110
11	H	0.107
12	H	0.143

<r²>	179.227
(<r²>)^1/2	13.388

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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