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	hartrees
Energy at 0K	-323.588009
Energy at 298.15K	-323.594278
HF Energy	-323.588009
Nuclear repulsion energy	271.852113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3083	4.92
2	A'	3168	3058	9.93
3	A'	3117	3009	29.69
4	A'	3029	2925	3.21
5	A'	1746	1686	232.86
6	A'	1704	1645	23.68
7	A'	1625	1569	13.75
8	A'	1428	1379	19.70
9	A'	1413	1365	5.83
10	A'	1391	1343	11.33
11	A'	1332	1286	10.59
12	A'	1252	1209	17.41
13	A'	1158	1118	14.65
14	A'	1013	978	26.02
15	A'	980	947	7.70
16	A'	929	896	8.15
17	A'	754	728	12.40
18	A'	562	543	6.79
19	A'	520	502	10.48
20	A'	451	436	14.95
21	A"	3050	2944	0.52
22	A"	1241	1199	4.57
23	A"	1030	994	0.03
24	A"	999	964	0.79
25	A"	928	896	1.68
26	A"	786	759	40.67
27	A"	540	522	0.21
28	A"	466	450	2.44
29	A"	263	254	2.51
30	A"	56	54	12.80

Atom	x (Å)	y (Å)	z (Å)
N1	-1.151	-1.240	0.000
C2	-1.264	0.207	0.000
C3	0.000	1.067	0.000
C4	1.281	0.329	0.000
C5	1.275	-1.012	0.000
C6	0.006	-1.762	0.000
O7	-0.057	2.278	0.000
H8	-1.866	0.497	0.867
H9	2.189	0.920	0.000
H10	2.196	-1.584	0.000
H11	0.074	-2.849	0.000
H12	-1.866	0.497	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4520	2.5784	2.8947	2.4367	1.2693	3.6849	2.0689	3.9781	3.3653	2.0221	2.0689
C2	1.4520		1.5284	2.5476	2.8161	2.3430	2.3971	1.0947	3.5257	3.8965	3.3363	1.0947
C3	2.5784	1.5284		1.4779	2.4382	2.8285	1.2128	2.1351	2.1939	3.4425	3.9167	2.1351
C4	2.8947	2.5476	1.4779		1.3411	2.4491	2.3638	3.2683	1.0835	2.1211	3.4002	3.2683
C5	2.4367	2.8161	2.4382	1.3411		1.4738	3.5492	3.5904	2.1374	1.0849	2.1953	3.5904
C6	1.2693	2.3430	2.8285	2.4491	1.4738		4.0405	3.0589	3.4582	2.1976	1.0896	3.0589
O7	3.6849	2.3971	1.2128	2.3638	3.5492	4.0405		2.6831	2.6244	4.4714	5.1291	2.6831
H8	2.0689	1.0947	2.1351	3.2683	3.5904	3.0589	2.6831		4.1681	4.6459	3.9635	1.7346
H9	3.9781	3.5257	2.1939	1.0835	2.1374	3.4582	2.6244	4.1681		2.5043	4.3226	4.1681
H10	3.3653	3.8965	3.4425	2.1211	1.0849	2.1976	4.4714	4.6459	2.5043		2.4713	4.6459
H11	2.0221	3.3363	3.9167	3.4002	2.1953	1.0896	5.1291	3.9635	4.3226	2.4713		3.9635
H12	2.0689	1.0947	2.1351	3.2683	3.5904	3.0589	2.6831	1.7346	4.1681	4.6459	3.9635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.767	N1	C2	H8	107.834
N1	C2	H12	107.834	N1	C6	C5	125.153
N1	C6	H11	117.809	C2	N1	C6	118.704
C2	C3	C4	115.855	C2	C3	O7	121.533
C3	C2	H8	107.822	C3	C2	H12	107.822
C3	C4	C5	119.667	C3	C4	H9	117.018
C4	C3	O7	122.612	C4	C5	C6	120.854
C4	C5	H10	121.572	C5	C4	H9	123.315
C5	C6	H11	117.037	C6	C5	H10	117.575
H8	C2	H12	104.795

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: B3LYP/TZVP

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	-0.028
2	C	-0.312
3	C	0.179
4	C	-0.170
5	C	-0.002
6	C	-0.154
7	O	-0.276
8	H	0.176
9	H	0.146
10	H	0.145
11	H	0.120
12	H	0.176

	x	y	z	Total
	1.795	-2.452	0.000	3.039
CHELPG
AIM
ESP

	x	y	z
x	10.204	-0.530	0.000
y	-0.530	12.368	0.000
z	0.000	0.000	5.660

<r²>	179.473
(<r²>)^1/2	13.397

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)