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	hartrees
Energy at 0K	-323.330479
Energy at 298.15K	-323.336904
HF Energy	-322.931540
Nuclear repulsion energy	272.030707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3084	4.17
2	A'	3171	3042	9.30
3	A'	3141	3013	19.35
4	A'	3029	2906	5.73
5	A'	1730	1659	202.24
6	A'	1680	1612	21.93
7	A'	1664	1597	13.21
8	A'	1438	1380	15.43
9	A'	1428	1370	13.26
10	A'	1380	1324	2.33
11	A'	1352	1297	3.52
12	A'	1292	1239	11.52
13	A'	1169	1121	3.13
14	A'	1025	983	8.03
15	A'	976	936	18.50
16	A'	891	855	6.68
17	A'	767	736	6.93
18	A'	573	550	5.66
19	A'	520	499	7.52
20	A'	442	424	19.32
21	A"	3044	2920	2.87
22	A"	1254	1203	0.18
23	A"	1039	997	2.02
24	A"	999	958	19.77
25	A"	945	906	0.01
26	A"	816	783	21.87
27	A"	593	569	10.02
28	A"	376	361	10.12
29	A"	321	308	9.62
30	A"	115	110	0.56

Atom	x (Å)	y (Å)	z (Å)
N1	-1.275	-1.035	0.000
C2	-1.233	0.239	0.000
C3	0.000	1.085	0.000
C4	1.265	0.351	0.000
C5	1.245	-0.987	0.000
C6	-0.025	-1.765	0.000
O7	-0.084	2.303	0.000
H8	-2.169	0.792	0.000
H9	2.180	0.925	0.000
H10	2.167	-1.556	0.000
H11	-0.045	-2.438	0.863
H12	-0.045	-2.438	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2745	2.4733	2.8930	2.5207	1.4479	3.5441	2.0337	3.9720	3.4818	2.0561	2.0561
C2	1.2745		1.4952	2.5002	2.7651	2.3399	2.3625	1.0868	3.4811	3.8451	3.0534	3.0534
C3	2.4733	1.4952		1.4621	2.4173	2.8493	1.2214	2.1882	2.1855	3.4159	3.6271	3.6271
C4	2.8930	2.5002	1.4621		1.3382	2.4771	2.3728	3.4615	1.0805	2.1093	3.1995	3.1995
C5	2.5207	2.7651	2.4173	1.3382		1.4887	3.5487	3.8497	2.1286	1.0833	2.1247	2.1247
C6	1.4479	2.3399	2.8493	2.4771	1.4887		4.0681	3.3368	3.4775	2.2020	1.0951	1.0951
O7	3.5441	2.3625	1.2214	2.3728	3.5487	4.0681		2.5748	2.6499	4.4674	4.8192	4.8192
H8	2.0337	1.0868	2.1882	3.4615	3.8497	3.3368	2.5748		4.3503	4.9309	3.9609	3.9609
H9	3.9720	3.4811	2.1855	1.0805	2.1286	3.4775	2.6499	4.3503		2.4807	4.1237	4.1237
H10	3.4818	3.8451	3.4159	2.1093	1.0833	2.2020	4.4674	4.9309	2.4807		2.5336	2.5336
H11	2.0561	3.0534	3.6271	3.1995	2.1247	1.0951	4.8192	3.9609	4.1237	2.5336		1.7268
H12	2.0561	3.0534	3.6271	3.1995	2.1247	1.0951	4.8192	3.9609	4.1237	2.5336	1.7268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.327	N1	C2	H8	118.706
N1	C6	C5	118.259	N1	C6	H11	107.086
N1	C6	H12	107.086	C2	N1	C6	118.380
C2	C3	C4	115.432	C2	C3	O7	120.506
C3	N1	H8	57.096	C3	C4	C5	119.297
C3	C4	H9	117.753	C4	C3	O7	124.062
C4	C5	C6	122.304	C4	C5	H10	120.804
C5	C4	H9	122.950	C5	C6	H11	109.692
C5	C6	H12	109.692	C6	C5	H10	116.892
H11	C6	H12	104.069

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.186
2	C	-0.098
3	C	0.256
4	C	-0.188
5	C	-0.136
6	C	-0.013
7	O	-0.329
8	H	0.158
9	H	0.156
10	H	0.156
11	H	0.112
12	H	0.112

	x	y	z
x	9.172	-0.672	0.000
y	-0.672	13.301	0.000
z	0.000	0.000	5.444

<r²>	179.683
(<r²>)^1/2	13.405

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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