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	hartrees
Energy at 0K	-323.631518
Energy at 298.15K	-323.638128
HF Energy	-323.631518
Nuclear repulsion energy	274.381390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3533	97.55
2	A'	3210	3106	0.48
3	A'	3209	3105	5.57
4	A'	3191	3087	4.28
5	A'	3190	3087	2.29
6	A'	1698	1643	551.37
7	A'	1660	1606	33.63
8	A'	1623	1570	6.56
9	A'	1527	1477	87.22
10	A'	1438	1392	0.18
11	A'	1417	1371	0.05
12	A'	1262	1221	10.96
13	A'	1251	1210	0.39
14	A'	1203	1164	18.14
15	A'	1076	1041	2.02
16	A'	1024	991	0.48
17	A'	1000	968	57.76
18	A'	813	787	5.27
19	A'	627	606	1.44
20	A'	523	506	8.73
21	A'	458	443	4.94
22	A"	982	950	0.00
23	A"	977	946	0.28
24	A"	867	839	63.71
25	A"	813	787	0.00
26	A"	732	708	17.51
27	A"	547	529	40.14
28	A"	444	429	50.29
29	A"	426	413	0.00
30	A"	161	156	0.74

Atom	x (Å)	y (Å)
N1	0.000	-1.725
C2	-1.189	-1.045
C3	-1.227	0.304
C4	0.000	1.112
C5	1.227	0.304
C6	1.189	-1.045
O7	-0.000	2.336
H8	-2.078	-1.660
H9	-2.174	0.824
H10	2.174	0.824
H11	2.078	-1.660
H12	0.000	-2.728

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3695	2.3711	2.8362	2.3711	1.3695	4.0605	2.0792	3.3493	3.3493	2.0792	1.0036
C2	1.3695		1.3496	2.4622	2.7668	2.3775	3.5834	1.0813	2.1120	3.8465	3.3242	2.0610
C3	2.3711	1.3496		1.4685	2.4536	2.7668	2.3731	2.1406	1.0798	3.4398	3.8445	3.2715
C4	2.8362	2.4622	1.4685		1.4685	2.4622	1.2243	3.4638	2.1925	2.1925	3.4638	3.8399
C5	2.3711	2.7668	2.4536	1.4685		1.3496	2.3731	3.8445	3.4398	1.0798	2.1406	3.2715
C6	1.3695	2.3775	2.7668	2.4622	1.3496		3.5834	3.3242	3.8465	2.1120	1.0813	2.0610
O7	4.0605	3.5834	2.3731	1.2243	2.3731	3.5834		4.5036	2.6479	2.6479	4.5036	5.0641
H8	2.0792	1.0813	2.1406	3.4638	3.8445	3.3242	4.5036		2.4851	4.9238	4.1563	2.3368
H9	3.3493	2.1120	1.0798	2.1925	3.4398	3.8465	2.6479	2.4851		4.3471	4.9238	4.1642
H10	3.3493	3.8465	3.4398	2.1925	1.0798	2.1120	2.6479	4.9238	4.3471		2.4851	4.1642
H11	2.0792	3.3242	3.8445	3.4638	2.1406	1.0813	4.5036	4.1563	4.9238	2.4851		2.3368
H12	1.0036	2.0610	3.2715	3.8399	3.2715	2.0610	5.0641	2.3368	4.1642	4.1642	2.3368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.388	N1	C2	H8	115.567
N1	C6	C5	121.388	N1	C6	H11	115.567
C2	N1	C6	120.458	C2	N1	H12	119.771
C2	C3	C4	121.725	C2	C3	H9	120.357
C3	C2	H8	123.045	C3	C4	C5	113.317
C3	C4	O7	123.341	C4	C3	H9	117.918
C4	C5	C6	121.725	C4	C5	H10	117.918
C5	C4	O7	123.342	C5	C6	H11	123.045
C6	N1	H12	119.771	C6	C5	H10	120.357

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

using model chemistry: B3LYPultrafine/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	-0.015
2	C	-0.422
3	C	-0.281
4	C	0.551
5	C	-0.281
6	C	-0.422
7	O	-0.852
8	H	0.621
9	H	0.238
10	H	0.238
11	H	0.621
12	H	0.003

<r²>	178.491
(<r²>)^1/2	13.360

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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