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	hartrees
Energy at 0K	-323.337819
Energy at 298.15K	-323.344180
HF Energy	-322.939943
Nuclear repulsion energy	272.953610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3091	4.52
2	A'	3184	3055	6.92
3	A'	3107	2981	35.73
4	A'	3023	2900	4.05
5	A'	1753	1682	240.96
6	A'	1705	1636	51.71
7	A'	1655	1588	71.63
8	A'	1441	1383	6.29
9	A'	1425	1367	33.08
10	A'	1416	1358	37.27
11	A'	1379	1323	10.13
12	A'	1236	1185	55.46
13	A'	1148	1101	33.67
14	A'	1007	966	1.56
15	A'	962	923	17.34
16	A'	895	858	7.20
17	A'	776	744	10.07
18	A'	593	569	0.22
19	A'	545	523	1.71
20	A'	472	453	2.83
21	A"	3041	2917	2.65
22	A"	1212	1163	0.00
23	A"	1042	999	2.57
24	A"	1007	967	8.78
25	A"	881	845	20.57
26	A"	805	773	16.59
27	A"	610	585	5.76
28	A"	375	360	1.85
29	A"	312	299	2.66
30	A"	63	61	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.258	0.398	0.000
C2	0.000	1.079	0.000
C3	1.243	0.286	0.000
C4	1.224	-1.048	0.000
C5	-0.067	-1.785	0.000
C6	-1.257	-0.878	0.000
O7	0.019	2.292	0.000
H8	2.163	0.851	0.000
H9	2.142	-1.621	0.000
H10	-0.137	-2.453	0.866
H11	-2.229	-1.368	0.000
H12	-0.137	-2.453	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4308	2.5040	2.8725	2.4872	1.2760	2.2836	3.4510	3.9541	3.1838	2.0152	3.1838
C2	1.4308		1.4751	2.4545	2.8655	2.3259	1.2123	2.1749	3.4464	3.6398	3.3101	3.6398
C3	2.5040	1.4751		1.3342	2.4507	2.7574	2.3503	1.0797	2.1076	3.1869	3.8458	3.1869
C4	2.8725	2.4545	1.3342		1.4862	2.4860	3.5507	2.1193	1.0820	2.1388	3.4673	2.1388
C5	2.4872	2.8655	2.4507	1.4862		1.4961	4.0778	3.4533	2.2149	1.0957	2.2018	1.0957
C6	1.2760	2.3259	2.7574	2.4860	1.4961		3.4163	3.8319	3.4785	2.1177	1.0888	2.1177
O7	2.2836	1.2123	2.3503	3.5507	4.0778	3.4163		2.5831	4.4514	4.8257	4.2944	4.8257
H8	3.4510	2.1749	1.0797	2.1193	3.4533	3.8319	2.5831		2.4724	4.1183	4.9207	4.1183
H9	3.9541	3.4464	2.1076	1.0820	2.2149	3.4785	4.4514	2.4724		2.5759	4.3779	2.5759
H10	3.1838	3.6398	3.1869	2.1388	1.0957	2.1177	4.8257	4.1183	2.5759		2.5107	1.7316
H11	2.0152	3.3101	3.8458	3.4673	2.2018	1.0888	4.2944	4.9207	4.3779	2.5107		2.5107
H12	3.1838	3.6398	3.1869	2.1388	1.0957	2.1177	4.8257	4.1183	2.5759	1.7316	2.5107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.012	N1	C2	O7	119.309
N1	C6	C5	127.412	N1	C6	H11	116.671
C2	N1	C6	118.362	C2	C3	C4	121.708
C2	C3	H8	115.846	C3	C2	O7	121.680
C3	C4	C5	120.572	C3	C4	H9	121.100
C4	C3	H8	122.447	C4	C5	C6	112.935
C4	C5	H10	110.959	C4	C5	H12	110.959
C5	C4	H9	118.328	C5	C6	H11	115.916
C6	C5	H10	108.600	C6	C5	H12	108.600
H10	C5	H12	104.399

All results from a given calculation for C₅H₅NO (2(5H)-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	-0.170
2	C	0.274
3	C	-0.194
4	C	-0.140
5	C	-0.130
6	C	-0.036
7	O	-0.311
8	H	0.164
9	H	0.152
10	H	0.119
11	H	0.154
12	H	0.119

	x	y	z
x	9.013	0.343	0.000
y	0.343	13.223	0.000
z	0.000	0.000	5.466

<r²>	178.630
(<r²>)^1/2	13.365

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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