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	hartrees
Energy at 0K	-323.541190
Energy at 298.15K	-323.547650
HF Energy	-323.541190
Nuclear repulsion energy	272.907607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3514	92.02
2	A'	3235	3113	1.09
3	A'	3233	3112	12.03
4	A'	3215	3095	6.74
5	A'	3215	3095	2.29
6	A'	1705	1641	504.56
7	A'	1656	1594	46.56
8	A'	1620	1559	6.98
9	A'	1537	1479	92.44
10	A'	1436	1382	0.84
11	A'	1418	1365	0.21
12	A'	1265	1218	9.26
13	A'	1255	1208	0.67
14	A'	1206	1161	18.77
15	A'	1076	1036	2.95
16	A'	1020	982	2.02
17	A'	996	958	53.41
18	A'	814	783	2.79
19	A'	617	594	1.63
20	A'	511	492	7.66
21	A'	444	427	4.80
22	A"	959	923	0.00
23	A"	951	915	0.01
24	A"	844	812	79.30
25	A"	802	772	0.00
26	A"	707	681	20.22
27	A"	529	509	35.26
28	A"	417	401	63.44
29	A"	414	398	0.00
30	A"	155	150	0.54

Atom	x (Å)	y (Å)
N1	0.000	-1.736
C2	-1.194	-1.053
C3	-1.231	0.307
C4	0.000	1.118
C5	1.231	0.307
C6	1.194	-1.053
O7	-0.000	2.353
H8	-2.086	-1.672
H9	-2.182	0.828
H10	2.182	0.828
H11	2.086	-1.672
H12	0.000	-2.745

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3757	2.3855	2.8546	2.3855	1.3757	4.0895	2.0868	3.3668	3.3668	2.0868	1.0089
C2	1.3757		1.3604	2.4779	2.7804	2.3880	3.6094	1.0855	2.1244	3.8644	3.3377	2.0711
C3	2.3855	1.3604		1.4744	2.4623	2.7804	2.3881	2.1555	1.0840	3.4525	3.8624	3.2911
C4	2.8546	2.4779	1.4744		1.4744	2.4779	1.2350	3.4836	2.2011	2.2011	3.4836	3.8635
C5	2.3855	2.7804	2.4623	1.4744		1.3604	2.3881	3.8624	3.4525	1.0840	2.1555	3.2911
C6	1.3757	2.3880	2.7804	2.4779	1.3604		3.6094	3.3377	3.8644	2.1244	1.0855	2.0711
O7	4.0895	3.6094	2.3881	1.2350	2.3881	3.6094		4.5335	2.6622	2.6622	4.5335	5.0984
H8	2.0868	1.0855	2.1555	3.4836	3.8624	3.3377	4.5335		2.5016	4.9458	4.1716	2.3457
H9	3.3668	2.1244	1.0840	2.2011	3.4525	3.8644	2.6622	2.5016		4.3636	4.9458	4.1865
H10	3.3668	3.8644	3.4525	2.2011	1.0840	2.1244	2.6622	4.9458	4.3636		2.5016	4.1865
H11	2.0868	3.3377	3.8624	3.4836	2.1555	1.0855	4.5335	4.1716	4.9458	2.5016		2.3457
H12	1.0089	2.0711	3.2911	3.8635	3.2911	2.0711	5.0984	2.3457	4.1865	4.1865	2.3457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.347	N1	C2	H8	115.453
N1	C6	C5	121.348	N1	C6	H11	115.453
C2	N1	C6	120.433	C2	N1	H12	119.783
C2	C3	C4	121.821	C2	C3	H9	120.282
C3	C2	H8	123.200	C3	C4	C5	113.229
C3	C4	O7	123.385	C4	C3	H9	117.896
C4	C5	C6	121.821	C4	C5	H10	117.896
C5	C4	O7	123.386	C5	C6	H11	123.200
C6	N1	H12	119.783	C6	C5	H10	120.282

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

using model chemistry: TPSSh/6-31+G**

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	-0.238
2	C	-0.370
3	C	0.472
4	C	-0.439
5	C	0.472
6	C	-0.370
7	O	-0.524
8	H	0.167
9	H	0.170
10	H	0.170
11	H	0.167
12	H	0.324

<r²>	179.997
(<r²>)^1/2	13.416

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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