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	hartrees
Energy at 0K	-323.104107
Energy at 298.15K	-323.110502
HF Energy	-323.104107
Nuclear repulsion energy	271.967252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3079	4.49
2	A	3198	3039	9.47
3	A	3169	3011	22.00
4	A	3061	2909	3.35
5	A	3040	2889	5.69
6	A	1816	1726	229.83
7	A	1751	1664	17.71
8	A	1714	1629	11.22
9	A	1450	1378	15.44
10	A	1440	1368	16.60
11	A	1398	1328	3.56
12	A	1362	1294	3.62
13	A	1301	1236	10.84
14	A	1260	1197	0.07
15	A	1175	1117	2.22
16	A	1045	994	11.82
17	A	1037	985	1.67
18	A	995	946	19.24
19	A	978	929	16.49
20	A	942	895	0.42
21	A	911	866	6.30
22	A	815	774	25.86
23	A	783	744	5.68
24	A	588	559	9.53
25	A	576	547	4.89
26	A	523	497	8.04
27	A	441	419	20.27
28	A	378	359	13.08
29	A	319	303	9.77
30	A	121	115	0.42

Atom	x (Å)	y (Å)	z (Å)
N1	-0.996	-1.304	0.000
C2	0.275	-1.223	-0.000
C3	1.086	0.034	-0.000
C4	0.313	1.277	-0.000
C5	-1.027	1.214	0.000
C6	-1.760	-0.082	0.000
O7	2.305	-0.016	-0.000
H8	0.858	-2.148	-0.000
H9	0.862	2.214	-0.000
H10	-1.629	2.122	0.000
H11	-2.440	-0.124	-0.866
H12	-2.440	-0.124	0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2738	2.4752	2.8937	2.5183	1.4414	3.5439	2.0370	3.9787	3.4837	2.0560	2.0560
C2	1.2738		1.4960	2.5002	2.7631	2.3335	2.3621	1.0929	3.4869	3.8489	3.0545	3.0545
C3	2.4752	1.4960		1.4641	2.4203	2.8489	1.2199	2.1934	2.1917	3.4254	3.6347	3.6347
C4	2.8937	2.5002	1.4641		1.3408	2.4784	2.3752	3.4676	1.0864	2.1176	3.2078	3.2078
C5	2.5183	2.7631	2.4203	1.3408		1.4891	3.5517	3.8539	2.1371	1.0894	2.1303	2.1303
C6	1.4414	2.3335	2.8489	2.4784	1.4891		4.0660	3.3350	3.4853	2.2074	1.1018	1.1018
O7	3.5439	2.3621	1.2199	2.3752	3.5517	4.0660		2.5768	2.6561	4.4776	4.8250	4.8249
H8	2.0370	1.0929	2.1934	3.4676	3.8539	3.3350	2.5768		4.3617	4.9409	3.9650	3.9650
H9	3.9787	3.4869	2.1917	1.0864	2.1371	3.4853	2.6561	4.3617		2.4929	4.1378	4.1377
H10	3.4837	3.8489	3.4254	2.1176	1.0894	2.2074	4.4776	4.9409	2.4929		2.5399	2.5399
H11	2.0560	3.0545	3.6347	3.2078	2.1303	1.1018	4.8250	3.9650	4.1378	2.5399		1.7319
H12	2.0560	3.0545	3.6347	3.2078	2.1303	1.1018	4.8249	3.9650	4.1377	2.5399	1.7319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.480	N1	C2	H8	118.586
N1	C6	C5	118.477	N1	C6	H11	107.132
N1	C6	H12	107.132	C2	N1	C6	118.371
C2	C3	C4	115.258	C2	C3	O7	120.508
C3	N1	H8	57.184	C3	C4	C5	119.221
C3	C4	H9	117.717	C4	C3	O7	124.234
C4	C5	C6	122.193	C4	C5	H10	120.895
C5	C4	H9	123.062	C5	C6	H11	109.717
C5	C6	H12	109.716	C6	C5	H10	116.912
H11	C6	H12	103.619

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: PBE1PBE/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	-0.357
2	C	-0.012
3	C	0.402
4	C	-0.177
5	C	-0.161
6	C	-0.251
7	O	-0.478
8	H	0.200
9	H	0.197
10	H	0.192
11	H	0.222
12	H	0.222

	x	y	z	Total
	-3.165	1.866	0.000	3.675
CHELPG
AIM
ESP

	x	y	z
x	12.651	-0.568	-0.000
y	-0.568	8.147	0.000
z	-0.000	0.000	4.213

<r²>	179.094
(<r²>)^1/2	13.383

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)