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	hartrees
Energy at 0K	-323.517815
Energy at 298.15K	-323.524260
HF Energy	-323.517815
Nuclear repulsion energy	272.977805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3489	76.58
2	A'	3238	3107	0.81
3	A'	3236	3105	19.00
4	A'	3218	3087	9.78
5	A'	3218	3087	3.23
6	A'	1733	1663	425.58
7	A'	1677	1609	2.07
8	A'	1633	1567	6.59
9	A'	1548	1485	90.41
10	A'	1447	1388	0.05
11	A'	1424	1366	0.08
12	A'	1271	1219	8.72
13	A'	1257	1206	3.12
14	A'	1213	1164	13.99
15	A'	1080	1036	3.34
16	A'	1024	982	2.72
17	A'	999	959	43.12
18	A'	814	781	2.11
19	A'	617	592	1.11
20	A'	511	491	7.51
21	A'	443	425	5.38
22	A"	957	919	0.48
23	A"	956	917	0.00
24	A"	852	817	70.90
25	A"	803	771	0.00
26	A"	718	688	14.08
27	A"	518	497	35.00
28	A"	415	399	0.00
29	A"	412	396	74.61
30	A"	164	158	0.68

Atom	x (Å)	y (Å)
N1	0.000	-1.736
C2	-1.194	-1.053
C3	-1.230	0.306
C4	0.000	1.120
C5	1.230	0.306
C6	1.194	-1.053
O7	-0.000	2.353
H8	-2.085	-1.674
H9	-2.181	0.827
H10	2.181	0.827
H11	2.085	-1.674
H12	0.000	-2.745

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3756	2.3839	2.8561	2.3839	1.3756	4.0890	2.0857	3.3656	3.3656	2.0857	1.0096
C2	1.3756		1.3591	2.4792	2.7789	2.3878	3.6089	1.0861	2.1234	3.8633	3.3371	2.0715
C3	2.3839	1.3591		1.4753	2.4605	2.7789	2.3883	2.1564	1.0844	3.4510	3.8613	3.2902
C4	2.8561	2.4792	1.4753		1.4753	2.4792	1.2329	3.4861	2.2007	2.2007	3.4861	3.8657
C5	2.3839	2.7789	2.4605	1.4753		1.3591	2.3883	3.8613	3.4510	1.0844	2.1564	3.2902
C6	1.3756	2.3878	2.7789	2.4792	1.3591		3.6089	3.3371	3.8633	2.1234	1.0861	2.0715
O7	4.0890	3.6089	2.3883	1.2329	2.3883	3.6089		4.5346	2.6618	2.6618	4.5346	5.0986
H8	2.0857	1.0861	2.1564	3.4861	3.8613	3.3371	4.5346		2.5030	4.9451	4.1696	2.3441
H9	3.3656	2.1234	1.0844	2.2007	3.4510	3.8633	2.6618	2.5030		4.3622	4.9451	4.1860
H10	3.3656	3.8633	3.4510	2.2007	1.0844	2.1234	2.6618	4.9451	4.3622		2.5030	4.1860
H11	2.0857	3.3371	3.8613	3.4861	2.1564	1.0861	4.5346	4.1696	4.9451	2.5030		2.3441
H12	1.0096	2.0715	3.2902	3.8657	3.2902	2.0715	5.0986	2.3441	4.1860	4.1860	2.3441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.317	N1	C2	H8	115.328
N1	C6	C5	121.317	N1	C6	H11	115.328
C2	N1	C6	120.433	C2	N1	H12	119.784
C2	C3	C4	121.963	C2	C3	H9	120.269
C3	C2	H8	123.355	C3	C4	C5	113.007
C3	C4	O7	123.496	C4	C3	H9	117.767
C4	C5	C6	121.963	C4	C5	H10	117.768
C5	C4	O7	123.496	C5	C6	H11	123.355
C6	N1	H12	119.784	C6	C5	H10	120.269

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

using model chemistry: TPSSh/6-31G*

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	-0.614
2	C	0.073
3	C	-0.268
4	C	0.467
5	C	-0.268
6	C	0.073
7	O	-0.553
8	H	0.189
9	H	0.177
10	H	0.177
11	H	0.189
12	H	0.358

<r²>	179.064
(<r²>)^1/2	13.381

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

using model chemistry: TPSSh/6-31G*

States and conformations

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