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	hartrees
Energy at 0K	-323.386992
Energy at 298.15K	-323.393198
HF Energy	-323.386992
Nuclear repulsion energy	271.886503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3098	4.84
2	A'	3225	3071	10.92
3	A'	3157	3006	19.82
4	A'	3061	2915	0.37
5	A'	1811	1724	375.81
6	A'	1731	1648	69.86
7	A'	1659	1579	50.21
8	A'	1445	1376	18.69
9	A'	1410	1343	5.27
10	A'	1396	1329	45.64
11	A'	1354	1289	15.45
12	A'	1262	1202	27.96
13	A'	1232	1174	18.95
14	A'	1020	971	7.34
15	A'	991	943	15.53
16	A'	936	891	13.99
17	A'	777	740	4.12
18	A'	629	599	1.70
19	A'	495	471	3.98
20	A'	459	437	11.28
21	A"	3100	2952	0.02
22	A"	1202	1145	3.87
23	A"	1036	987	0.41
24	A"	1002	954	3.46
25	A"	848	807	0.02
26	A"	816	777	35.09
27	A"	534	509	1.62
28	A"	437	416	7.87
29	A"	255	243	0.79
30	A"	33	32	15.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.089	-1.841	0.000
C2	-1.045	-1.247	0.000
C3	-1.263	0.233	0.000
C4	0.000	1.074	0.000
C5	1.254	0.320	0.000
C6	1.238	-1.027	0.000
O7	-0.049	2.293	0.000
H8	-1.931	-1.884	0.000
H9	-1.871	0.514	0.870
H10	2.184	0.877	0.000
H11	2.166	-1.590	0.000
H12	-1.871	0.514	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2798	2.4755	2.9159	2.4545	1.4080	4.1357	2.0201	3.1844	3.4315	2.0926	3.1844
C2	1.2798		1.4963	2.5455	2.7819	2.2935	3.6773	1.0907	2.1306	3.8650	3.2295	2.1306
C3	2.4755	1.4963		1.5171	2.5179	2.8003	2.3904	2.2197	1.0981	3.5064	3.8833	1.0981
C4	2.9159	2.5455	1.5171		1.4629	2.4384	1.2198	3.5319	2.1382	2.1927	3.4329	2.1382
C5	2.4545	2.7819	2.5179	1.4629		1.3468	2.3643	3.8724	3.2493	1.0844	2.1160	3.2493
C6	1.4080	2.2935	2.8003	2.4384	1.3468		3.5604	3.2824	3.5770	2.1260	1.0854	3.5770
O7	4.1357	3.6773	2.3904	1.2198	2.3643	3.5604		4.5805	2.6910	2.6442	4.4698	2.6910
H8	2.0201	1.0907	2.2197	3.5319	3.8724	3.2824	4.5805		2.5509	4.9549	4.1076	2.5509
H9	3.1844	2.1306	1.0981	2.1382	3.2493	3.5770	2.6910	2.5509		4.1631	4.6345	1.7406
H10	3.4315	3.8650	3.5064	2.1927	1.0844	2.1260	2.6442	4.9549	4.1631		2.4663	4.1631
H11	2.0926	3.2295	3.8833	3.4329	2.1160	1.0854	4.4698	4.1076	4.6345	2.4663		4.6345
H12	3.1844	2.1306	1.0981	2.1382	3.2493	3.5770	2.6910	2.5509	1.7406	4.1631	4.6345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.999	N1	C2	H8	116.672
N1	C6	C5	125.977	N1	C6	H11	113.487
C2	N1	C6	117.063	C2	C3	C4	115.283
C2	C3	H9	109.461	C2	C3	H12	109.461
C3	C2	H8	117.329	C3	C4	C5	115.320
C3	C4	O7	121.332	C4	C3	H9	108.634
C4	C3	H12	108.634	C4	C5	C6	120.360
C4	C5	H10	118.052	C5	C4	O7	123.348
C5	C6	H11	120.536	C6	C5	H10	121.589
H9	C3	H12	104.851

All results from a given calculation for C₅H₅NO (4(3H)-Pryidinone)

using model chemistry: wB97X-D/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	-0.137
2	C	-0.130
3	C	-0.054
4	C	-0.165
5	C	0.344
6	C	-0.353
7	O	-0.458
8	H	0.163
9	H	0.220
10	H	0.181
11	H	0.169
12	H	0.220

	x	y	z	Total
	-0.980	-1.769	0.000	2.022
CHELPG
AIM
ESP

	x	y	z
x	10.532	-0.055	0.000
y	-0.055	12.319	0.000
z	0.000	0.000	5.837

<r²>	179.841
(<r²>)^1/2	13.410

All results from a given calculation for C5H5NO (4(3H)-Pryidinone)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₅H₅NO (4(3H)-Pryidinone)