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	hartrees
Energy at 0K	-323.390391
Energy at 298.15K	-323.396649
HF Energy	-323.390391
Nuclear repulsion energy	271.159582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3088	8.35
2	A'	3088	3041	16.73
3	A'	3053	3007	27.59
4	A'	2943	2898	7.30
5	A'	1667	1642	246.26
6	A'	1637	1612	20.07
7	A'	1615	1590	13.47
8	A'	1387	1366	7.14
9	A'	1380	1359	23.88
10	A'	1334	1314	3.18
11	A'	1313	1293	3.33
12	A'	1248	1229	11.07
13	A'	1138	1121	2.89
14	A'	994	978	7.67
15	A'	950	936	18.25
16	A'	865	852	8.08
17	A'	749	738	6.94
18	A'	561	553	6.47
19	A'	513	505	7.91
20	A'	435	429	16.67
21	A"	2950	2905	2.53
22	A"	1213	1194	0.15
23	A"	1002	987	1.00
24	A"	964	949	17.68
25	A"	911	897	0.28
26	A"	792	779	18.37
27	A"	567	559	10.88
28	A"	358	352	10.28
29	A"	308	304	10.34
30	A"	100	98	0.68

Atom	x (Å)	y (Å)	z (Å)
N1	-1.278	-1.039	0.000
C2	-1.235	0.239	0.000
C3	0.000	1.089	0.000
C4	1.265	0.351	0.000
C5	1.247	-0.993	0.000
C6	-0.024	-1.768	0.000
O7	-0.083	2.314	0.000
H8	-2.178	0.792	0.000
H9	2.186	0.927	0.000
H10	2.174	-1.566	0.000
H11	-0.046	-2.451	0.865
H12	-0.046	-2.451	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2789	2.4822	2.8980	2.5257	1.4502	3.5602	2.0407	3.9828	3.4924	2.0637	2.0637
C2	1.2789		1.4992	2.5027	2.7717	2.3443	2.3739	1.0934	3.4895	3.8580	3.0657	3.0657
C3	2.4822	1.4992		1.4644	2.4274	2.8573	1.2283	2.1986	2.1919	3.4316	3.6441	3.6441
C4	2.8980	2.5027	1.4644		1.3447	2.4807	2.3813	3.4716	1.0861	2.1217	3.2121	3.2121
C5	2.5257	2.7717	2.4274	1.3447		1.4892	3.5652	3.8633	2.1375	1.0895	2.1320	2.1320
C6	1.4502	2.3443	2.8573	2.4807	1.4892		4.0831	3.3460	3.4856	2.2082	1.1022	1.1022
O7	3.5602	2.3739	1.2283	2.3813	3.5652	4.0831		2.5904	2.6591	4.4889	4.8432	4.8432
H8	2.0407	1.0934	2.1986	3.4716	3.8633	3.3460	2.5904		4.3664	4.9506	3.9765	3.9765
H9	3.9828	3.4895	2.1919	1.0861	2.1375	3.4856	2.6591	4.3664		2.4927	4.1399	4.1399
H10	3.4924	3.8580	3.4316	2.1217	1.0895	2.2082	4.4889	4.9506	2.4927		2.5422	2.5422
H11	2.0637	3.0657	3.6441	3.2121	2.1320	1.1022	4.8432	3.9765	4.1399	2.5422		1.7304
H12	2.0637	3.0657	3.6441	3.2121	2.1320	1.1022	4.8432	3.9765	4.1399	2.5422	1.7304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.439	N1	C2	H8	118.467
N1	C6	C5	118.460	N1	C6	H11	107.118
N1	C6	H12	107.118	C2	N1	C6	118.274
C2	C3	C4	115.221	C2	C3	O7	120.671
C3	N1	H8	57.173	C3	C4	C5	119.504
C3	C4	H9	117.728	C4	C3	O7	124.108
C4	C5	C6	122.101	C4	C5	H10	120.935
C5	C4	H9	122.768	C5	C6	H11	109.816
C5	C6	H12	109.816	C6	C5	H10	116.963
H11	C6	H12	103.436

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

using model chemistry: B97D3/aug-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	-0.416
2	C	-0.292
3	C	1.023
4	C	-0.589
5	C	-0.270
6	C	0.046
7	O	-0.888
8	H	0.417
9	H	0.371
10	H	0.255
11	H	0.171
12	H	0.171

	x	y	z	Total
	1.947	-3.357	0.000	3.880
CHELPG
AIM
ESP

	x	y	z
x	10.591	-0.599	0.000
y	-0.599	14.716	0.000
z	0.000	0.000	6.612

<r²>	180.724
(<r²>)^1/2	13.443

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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