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	hartrees
Energy at 0K	-321.791748
Energy at 298.15K	-321.798020
Nuclear repulsion energy	273.177121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3075	1.54
2	A'	3071	3033	6.57
3	A'	3024	2987	16.53
4	A'	2919	2883	0.61
5	A'	1737	1716	217.56
6	A'	1683	1663	6.67
7	A'	1649	1629	13.60
8	A'	1382	1365	9.60
9	A'	1330	1313	33.06
10	A'	1311	1295	12.60
11	A'	1286	1271	8.11
12	A'	1242	1227	3.83
13	A'	1114	1101	1.05
14	A'	1019	1007	18.02
15	A'	953	942	16.62
16	A'	897	886	10.39
17	A'	775	765	5.15
18	A'	563	556	5.51
19	A'	514	508	8.91
20	A'	427	422	18.87
21	A"	2929	2893	0.00
22	A"	1177	1162	0.05
23	A"	991	979	0.58
24	A"	953	941	21.72
25	A"	898	887	0.69
26	A"	793	783	21.53
27	A"	557	551	16.61
28	A"	362	358	12.77
29	A"	312	308	9.52
30	A"	111	110	0.26

Atom	x (Å)	y (Å)	z (Å)
N1	-1.262	-1.034	0.000
C2	-1.220	0.239	0.000
C3	0.000	1.081	0.000
C4	1.253	0.348	0.000
C5	1.234	-0.991	0.000
C6	-0.028	-1.748	0.000
O7	-0.084	2.298	0.000
H8	-2.166	0.805	0.000
H9	2.178	0.933	0.000
H10	2.166	-1.569	0.000
H11	-0.050	-2.447	0.863
H12	-0.050	-2.447	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2736	2.4623	2.8693	2.4958	1.4254	3.5340	2.0490	3.9623	3.4699	2.0521	2.0521
C2	1.2736		1.4818	2.4749	2.7445	2.3168	2.3514	1.1027	3.4676	3.8387	3.0546	3.0546
C3	2.4623	1.4818		1.4513	2.4113	2.8285	1.2205	2.1838	2.1827	3.4226	3.6325	3.6325
C4	2.8693	2.4749	1.4513		1.3394	2.4562	2.3644	3.4495	1.0945	2.1237	3.2028	3.2028
C5	2.4958	2.7445	2.4113	1.3394		1.4712	3.5435	3.8451	2.1435	1.0973	2.1246	2.1246
C6	1.4254	2.3168	2.8285	2.4562	1.4712		4.0463	3.3297	3.4718	2.2019	1.1112	1.1112
O7	3.5340	2.3514	1.2205	2.3644	3.5435	4.0463		2.5624	2.6418	4.4745	4.8237	4.8237
H8	2.0490	1.1027	2.1838	3.4495	3.8451	3.3297	2.5624		4.3460	4.9405	3.9749	3.9749
H9	3.9623	3.4676	2.1827	1.0945	2.1435	3.4718	2.6418	4.3460		2.5022	4.1398	4.1398
H10	3.4699	3.8387	3.4226	2.1237	1.0973	2.2019	4.4745	4.9405	2.5022		2.5358	2.5358
H11	2.0521	3.0546	3.6325	3.2028	2.1246	1.1112	4.8237	3.9749	4.1398	2.5358		1.7257
H12	2.0521	3.0546	3.6325	3.2028	2.1246	1.1112	4.8237	3.9749	4.1398	2.5358	1.7257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.498	N1	C2	H8	118.962
N1	C6	C5	118.995	N1	C6	H11	107.349
N1	C6	H12	107.349	C2	N1	C6	118.161
C2	C3	C4	115.083	C2	C3	O7	120.650
C3	N1	H8	57.023	C3	C4	C5	119.496
C3	C4	H9	117.367	C4	C3	O7	124.267
C4	C5	C6	121.767	C4	C5	H10	120.957
C5	C4	H9	123.137	C5	C6	H11	109.936
C5	C6	H12	109.936	C6	C5	H10	117.275
H11	C6	H12	101.884

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

using model chemistry: LSDA/6-311G**

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	-0.233
2	C	-0.018
3	C	0.089
4	C	-0.071
5	C	-0.199
6	C	-0.163
7	O	-0.270
8	H	0.166
9	H	0.147
10	H	0.152
11	H	0.200
12	H	0.200

	x	y	z	Total
	1.952	-3.353	0.000	3.880
CHELPG
AIM
ESP

	x	y	z
x	9.187	-0.742	0.000
y	-0.742	13.321	0.000
z	0.000	0.000	4.876

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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