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	hartrees
Energy at 0K	-323.146453
Energy at 298.15K	-323.152675
HF Energy	-323.146453
Nuclear repulsion energy	272.094818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3091	22.59
2	A'	3208	3063	1.51
3	A'	3177	3033	9.50
4	A'	3047	2909	1.89
5	A'	1799	1718	235.80
6	A'	1711	1634	14.85
7	A'	1639	1565	10.62
8	A'	1429	1365	0.17
9	A'	1395	1332	31.18
10	A'	1365	1304	0.81
11	A'	1342	1282	8.53
12	A'	1259	1202	8.52
13	A'	1226	1171	1.76
14	A'	1043	996	14.83
15	A'	978	933	5.28
16	A'	947	904	3.88
17	A'	762	727	13.55
18	A'	593	566	4.24
19	A'	506	483	17.39
20	A'	445	424	13.44
21	A"	3080	2941	0.00
22	A"	1182	1128	4.73
23	A"	995	950	1.87
24	A"	978	934	0.49
25	A"	865	826	0.58
26	A"	767	733	32.73
27	A"	546	521	10.21
28	A"	434	414	18.89
29	A"	277	264	2.03
30	A"	54	52	7.34

Atom	x (Å)	y (Å)	z (Å)
N1	1.314	-1.027	0.000
C2	1.261	0.251	0.000
C3	0.000	1.061	0.000
C4	-1.295	0.274	0.000
C5	-1.108	-1.210	0.000
C6	0.112	-1.763	0.000
O7	0.038	2.273	0.000
H8	2.187	0.830	0.000
H9	-1.881	0.592	0.873
H10	-1.994	-1.842	0.000
H11	0.256	-2.839	0.000
H12	-1.881	0.592	-0.873

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2788	2.4666	2.9152	2.4289	1.4089	3.5384	2.0521	3.6865	3.4061	2.0976	3.6865
C2	1.2788		1.4988	2.5566	2.7836	2.3183	2.3638	1.0922	3.2790	3.8693	3.2486	3.2790
C3	2.4666	1.4988		1.5157	2.5268	2.8256	1.2133	2.1994	2.1259	3.5211	3.9075	2.1259
C4	2.9152	2.5566	1.5157		1.4955	2.4754	2.4033	3.5267	1.0984	2.2276	3.4774	1.0984
C5	2.4289	2.7836	2.5268	1.4955		1.3397	3.6671	3.8758	2.1466	1.0874	2.1245	2.1466
C6	1.4089	2.3183	2.8256	2.4754	1.3397		4.0368	3.3208	3.2064	2.1071	1.0853	3.2064
O7	3.5384	2.3638	1.2133	2.4033	3.6671	4.0368		2.5892	2.6961	4.5891	5.1165	2.6961
H8	2.0521	1.0922	2.1994	3.5267	3.8758	3.3208	2.5892		4.1676	4.9615	4.1456	4.1676
H9	3.6865	3.2790	2.1259	1.0984	2.1466	3.2064	2.6961	4.1676		2.5883	4.1353	1.7455
H10	3.4061	3.8693	3.5211	2.2276	1.0874	2.1071	4.5891	4.9615	2.5883		2.4606	2.5883
H11	2.0976	3.2486	3.9075	3.4774	2.1245	1.0853	5.1165	4.1456	4.1353	2.4606		4.1353
H12	3.6865	3.2790	2.1259	1.0984	2.1466	3.2064	2.6961	4.1676	1.7455	2.5883	4.1353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.059	N1	C2	H8	119.667
N1	C6	C5	124.156	N1	C6	H11	113.853
C2	N1	C6	119.130	C2	C3	C4	116.009
C2	C3	O7	120.925	C3	C2	H8	115.274
C3	C4	C5	114.100	C3	C4	H9	107.758
C3	C4	H12	107.758	C4	C3	O7	123.066
C4	C5	C6	121.546	C4	C5	H10	118.323
C5	C4	H9	110.774	C5	C4	H12	110.774
C5	C6	H11	121.991	C6	C5	H10	120.131
H9	C4	H12	105.234

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

using model chemistry: HSEh1PBE/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	-0.099
2	C	-0.057
3	C	0.257
4	C	-0.484
5	C	0.265
6	C	-0.410
7	O	-0.428
8	H	0.176
9	H	0.224
10	H	0.171
11	H	0.162
12	H	0.224

	x	y	z	Total
	-2.381	-2.061	0.000	3.149
CHELPG
AIM
ESP

	x	y	z
x	10.829	0.543	0.000
y	0.543	12.444	0.000
z	0.000	0.000	5.876

<r²>	179.041
(<r²>)^1/2	13.381

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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