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	hartrees
Energy at 0K	-323.415700
Energy at 298.15K	-323.422115
HF Energy	-323.415700
Nuclear repulsion energy	273.326883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3603	3557	80.45
2	A₁	3156	3115	0.52
3	A₁	3134	3094	9.23
4	A₁	1656	1635	450.67
5	A₁	1615	1594	53.75
6	A₁	1402	1384	0.49
7	A₁	1180	1164	14.41
8	A₁	1001	988	0.03
9	A₁	981	968	47.90
10	A₁	796	786	4.30
11	A₁	512	505	7.92
12	A₂	939	927	0.00
13	A₂	778	768	0.00
14	A₂	407	402	0.00
15	B₁	934	922	0.27
16	B₁	835	824	57.18
17	B₁	703	694	22.24
18	B₁	525	518	34.24
19	B₁	419	414	49.24
20	B₁	147	145	0.49
21	B₂	3155	3114	11.98
22	B₂	3134	3093	4.39
23	B₂	1581	1561	5.33
24	B₂	1489	1470	73.68
25	B₂	1379	1362	0.02
26	B₂	1236	1220	5.95
27	B₂	1221	1205	3.45
28	B₂	1051	1037	2.96
29	B₂	612	604	1.59
30	B₂	448	442	4.04

Atom	y (Å)	z (Å)
N1	0.000	-1.728
C2	1.193	-1.050
C3	1.227	0.307
C4	0.000	1.110
C5	-1.227	0.307
C6	-1.193	-1.050
O7	0.000	2.346
H8	2.084	-1.670
H9	2.179	0.826
H10	-2.179	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		1.3724	2.3766	2.8384	2.3766	1.3724	4.0746	2.0845	3.3574	3.3574	2.0845	1.0073
C2	1.3724		1.3579	2.4679	2.7747	2.3865	3.6000	1.0852	2.1193	3.8592	3.3352	2.0650
C3	2.3766	1.3579		1.4661	2.4535	2.7747	2.3797	2.1554	1.0845	3.4453	3.8562	3.2808
C4	2.8384	2.4679	1.4661		1.4661	2.4679	1.2362	3.4747	2.1977	2.1977	3.4747	3.8457
C5	2.3766	2.7747	2.4535	1.4661		1.3579	2.3797	3.8562	3.4453	1.0845	2.1554	3.2808
C6	1.3724	2.3865	2.7747	2.4679	1.3579		3.6000	3.3352	3.8592	2.1193	1.0852	2.0650
O7	4.0746	3.6000	2.3797	1.2362	2.3797	3.6000		4.5251	2.6573	2.6573	4.5251	5.0819
H8	2.0845	1.0852	2.1554	3.4747	3.8562	3.3352	4.5251		2.4981	4.9401	4.1675	2.3402
H9	3.3574	2.1193	1.0845	2.1977	3.4453	3.8592	2.6573	2.4981		4.3585	4.9401	4.1752
H10	3.3574	3.8592	3.4453	2.1977	1.0845	2.1193	2.6573	4.9401	4.3585		2.4981	4.1752
H11	2.0845	3.3352	3.8562	3.4747	2.1554	1.0852	4.5251	4.1675	4.9401	2.4981		2.3402
H12	1.0073	2.0650	3.2808	3.8457	3.2808	2.0650	5.0819	2.3402	4.1752	4.1752	2.3402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.978	N1	C2	H8	115.627
N1	C6	C5	120.978	N1	C6	H11	115.627
C2	N1	C6	120.823	C2	N1	H12	119.589
C2	C3	C4	121.785	C2	C3	H9	119.972
C3	C2	H8	123.395	C3	C4	C5	113.651
C3	C4	O7	123.174	C4	C3	H9	118.243
C4	C5	C6	121.785	C4	C5	H10	118.243
C5	C4	O7	123.174	C5	C6	H11	123.395
C6	N1	H12	119.589	C6	C5	H10	119.972

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.778
2	C	0.035
3	C	0.158
4	C	0.545
5	C	0.158
6	C	0.035
7	O	-0.787
8	H	0.124
9	H	0.101
10	H	0.101
11	H	0.124
12	H	0.184

<r²>	179.567
(<r²>)^1/2	13.400

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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