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	hartrees
Energy at 0K	-323.382841
Energy at 298.15K	-323.389238
HF Energy	-323.382841
Nuclear repulsion energy	271.649827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3084	3.96
2	A'	3200	3047	8.14
3	A'	3178	3026	16.29
4	A'	3052	2907	5.11
5	A'	1813	1726	316.15
6	A'	1749	1666	25.46
7	A'	1716	1634	10.63
8	A'	1438	1370	5.73
9	A'	1432	1364	29.02
10	A'	1401	1334	4.72
11	A'	1362	1297	3.41
12	A'	1298	1236	14.46
13	A'	1179	1123	2.96
14	A'	1041	992	13.89
15	A'	973	927	15.50
16	A'	904	861	6.12
17	A'	774	737	8.18
18	A'	575	548	5.48
19	A'	524	499	8.21
20	A'	447	426	20.54
21	A"	3080	2933	1.86
22	A"	1265	1204	0.12
23	A"	1044	994	2.55
24	A"	988	941	23.13
25	A"	935	890	0.01
26	A"	812	773	28.42
27	A"	590	562	9.89
28	A"	382	363	13.00
29	A"	313	298	12.86
30	A"	108	103	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	-1.276	-1.034	0.000
C2	-1.239	0.239	0.000
C3	0.000	1.082	0.000
C4	1.271	0.353	0.000
C5	1.249	-0.985	0.000
C6	-0.024	-1.764	0.000
O7	-0.088	2.300	0.000
H8	-2.181	0.788	0.000
H9	2.190	0.930	0.000
H10	2.175	-1.555	0.000
H11	-0.046	-2.437	0.868
H12	-0.046	-2.437	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2743	2.4712	2.9003	2.5251	1.4488	3.5396	2.0345	3.9838	3.4901	2.0576	2.0576
C2	1.2743		1.4980	2.5120	2.7724	2.3425	2.3600	1.0904	3.4974	3.8566	3.0558	3.0558
C3	2.4712	1.4980		1.4649	2.4150	2.8457	1.2211	2.2007	2.1954	3.4184	3.6243	3.6243
C4	2.9003	2.5120	1.4649		1.3387	2.4816	2.3738	3.4790	1.0850	2.1119	3.2047	3.2047
C5	2.5251	2.7724	2.4150	1.3387		1.4920	3.5465	3.8608	2.1337	1.0877	2.1297	2.1297
C6	1.4488	2.3425	2.8457	2.4816	1.4920		4.0640	3.3410	3.4866	2.2091	1.0987	1.0987
O7	3.5396	2.3600	1.2211	2.3738	3.5465	4.0640		2.5822	2.6583	4.4702	4.8155	4.8155
H8	2.0345	1.0904	2.2007	3.4790	3.8608	3.3410	2.5822		4.3734	4.9462	3.9636	3.9636
H9	3.9838	3.4974	2.1954	1.0850	2.1337	3.4866	2.6583	4.3734		2.4849	4.1332	4.1332
H10	3.4901	3.8566	3.4184	2.1119	1.0877	2.2091	4.4702	4.9462	2.4849		2.5421	2.5421
H11	2.0576	3.0558	3.6243	3.2047	2.1297	1.0987	4.8155	3.9636	4.1332	2.5421		1.7367
H12	2.0576	3.0558	3.6243	3.2047	2.1297	1.0987	4.8155	3.9636	4.1332	2.5421	1.7367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.906	N1	C2	H8	118.515
N1	C6	C5	118.323	N1	C6	H11	106.941
N1	C6	H12	106.941	C2	N1	C6	118.547
C2	C3	C4	115.946	C2	C3	O7	120.103
C3	N1	H8	57.499	C3	C4	C5	118.881
C3	C4	H9	118.090	C4	C3	O7	123.952
C4	C5	C6	122.398	C4	C5	H10	120.657
C5	C4	H9	123.030	C5	C6	H11	109.645
C5	C6	H12	109.645	C6	C5	H10	116.945
H11	C6	H12	104.431

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

using model chemistry: wB97X-D/6-31+G**

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	-0.146
2	C	0.005
3	C	0.165
4	C	-0.028
5	C	0.072
6	C	-0.505
7	O	-0.482
8	H	0.174
9	H	0.182
10	H	0.174
11	H	0.194
12	H	0.194

	x	y	z	Total
	2.100	-3.403	0.000	3.999
CHELPG
AIM
ESP

	x	y	z
x	9.067	-0.595	0.000
y	-0.595	14.014	0.000
z	0.000	0.000	5.871

<r²>	180.136
(<r²>)^1/2	13.421

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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