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	hartrees
Energy at 0K	-321.488843
Energy at 298.15K	-321.495031
HF Energy	-321.488843
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3117	9.71
2	A'	3124	3071	9.47
3	A'	3037	2985	54.75
4	A'	2958	2908	3.02
5	A'	1669	1640	131.51
6	A'	1654	1626	13.65
7	A'	1573	1546	89.13
8	A'	1443	1419	32.52
9	A'	1409	1386	17.31
10	A'	1393	1369	3.40
11	A'	1324	1301	17.60
12	A'	1219	1198	18.38
13	A'	1086	1068	62.55
14	A'	979	962	3.05
15	A'	915	900	26.33
16	A'	847	832	10.08
17	A'	708	696	16.08
18	A'	586	576	0.32
19	A'	531	522	0.52
20	A'	450	442	2.08
21	A"	2977	2926	3.11
22	A"	1224	1203	0.07
23	A"	1024	1006	0.15
24	A"	988	971	13.71
25	A"	872	857	28.81
26	A"	783	770	12.80
27	A"	605	595	14.89
28	A"	362	356	1.29
29	A"	301	296	2.64
30	A"	63	62	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.279	0.383	0.000
C2	0.000	1.100	0.000
C3	1.246	0.297	0.000
C4	1.240	-1.048	0.000
C5	-0.051	-1.816	0.000
C6	-1.264	-0.909	0.000
O7	0.002	2.340	0.000
H8	2.171	0.868	0.000
H9	2.170	-1.618	0.000
H10	-0.105	-2.484	0.881
H11	-2.232	-1.425	0.000
H12	-0.105	-2.484	-0.881

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4655	2.5262	2.8974	2.5191	1.2927	2.3388	3.4840	3.9876	3.2214	2.0441	3.2214
C2	1.4655		1.4820	2.4803	2.9161	2.3735	1.2405	2.1837	3.4778	3.6920	3.3696	3.6920
C3	2.5262	1.4820		1.3458	2.4796	2.7852	2.3915	1.0873	2.1266	3.2154	3.8812	3.2154
C4	2.8974	2.4803	1.3458		1.5019	2.5083	3.6075	2.1310	1.0906	2.1557	3.4927	2.1557
C5	2.5191	2.9161	2.4796	1.5019		1.5149	4.1566	3.4849	2.2299	1.1072	2.2163	1.1072
C6	1.2927	2.3735	2.7852	2.5083	1.5149		3.4875	3.8682	3.5069	2.1451	1.0966	2.1451
O7	2.3388	1.2405	2.3915	3.6075	4.1566	3.4875		2.6211	4.5128	4.9053	4.3780	4.9053
H8	3.4840	2.1837	1.0873	2.1310	3.4849	3.8682	2.6211		2.4862	4.1470	4.9648	4.1470
H9	3.9876	3.4778	2.1266	1.0906	2.2299	3.5069	4.5128	2.4862		2.5891	4.4067	2.5891
H10	3.2214	3.6920	3.2154	2.1557	1.1072	2.1451	4.9053	4.1470	2.5891		2.5347	1.7625
H11	2.0441	3.3696	3.8812	3.4927	2.2163	1.0966	4.3780	4.9648	4.4067	2.5347		2.5347
H12	3.2214	3.6920	3.2154	2.1557	1.1072	2.1451	4.9053	4.1470	2.5891	1.7625	2.5347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.682	N1	C2	O7	120.053
N1	C6	C5	127.071	N1	C6	H11	117.513
C2	N1	C6	119.192	C2	C3	C4	122.465
C2	C3	H8	115.468	C3	C2	O7	122.265
C3	C4	C5	120.950	C3	C4	H9	121.171
C4	C3	H8	122.067	C4	C5	C6	112.641
C4	C5	H10	110.669	C4	C5	H12	110.669
C5	C4	H9	117.879	C5	C6	H11	115.416
C6	C5	H10	108.758	C6	C5	H12	108.758
H10	C5	H12	105.040

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: B97D3/3-21G

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	-0.493
2	C	0.543
3	C	-0.240
4	C	-0.132
5	C	-0.540
6	C	0.122
7	O	-0.437
8	H	0.224
9	H	0.219
10	H	0.254
11	H	0.225
12	H	0.254

	x	y	z	Total
	1.682	-5.198	0.000	5.463
CHELPG
AIM
ESP

	x	y	z
x	7.810	0.441	0.000
y	0.441	12.218	0.000
z	0.000	0.000	3.579

<r²>	182.594
(<r²>)^1/2	13.513

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)