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	hartrees
Energy at 0K	-323.104610
Energy at 298.15K	-323.110877
HF Energy	-323.104610
Nuclear repulsion energy	272.001105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3081	4.68
2	A'	3214	3054	10.72
3	A'	3166	3009	32.32
4	A'	3064	2912	2.82
5	A'	1818	1728	203.51
6	A'	1750	1663	17.28
7	A'	1676	1593	11.69
8	A'	1447	1375	24.71
9	A'	1431	1360	6.81
10	A'	1406	1337	9.24
11	A'	1352	1285	12.54
12	A'	1276	1213	14.38
13	A'	1166	1108	9.24
14	A'	1050	998	27.43
15	A'	988	939	4.52
16	A'	954	906	10.81
17	A'	774	736	10.97
18	A'	562	534	5.31
19	A'	520	494	10.17
20	A'	445	423	16.69
21	A"	3096	2942	0.50
22	A"	1252	1190	4.06
23	A"	1035	984	0.08
24	A"	1007	957	1.65
25	A"	934	888	2.53
26	A"	790	751	37.36
27	A"	540	514	0.26
28	A"	467	444	3.02
29	A"	261	248	2.83
30	A"	67	63	12.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.154	-1.239	0.000
C2	-1.255	0.201	0.000
C3	0.000	1.059	0.000
C4	1.278	0.335	0.000
C5	1.274	-1.010	0.000
C6	0.013	-1.755	0.000
O7	-0.065	2.275	0.000
H8	-1.865	0.494	0.867
H9	2.189	0.928	0.000
H10	2.202	-1.578	0.000
H11	0.073	-2.846	0.000
H12	-1.865	0.494	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4437	2.5714	2.8972	2.4390	1.2767	3.6791	2.0643	3.9839	3.3734	2.0218	2.0643
C2	1.4437		1.5204	2.5372	2.8047	2.3319	2.3914	1.0996	3.5202	3.8885	3.3239	1.0996
C3	2.5714	1.5204		1.4691	2.4302	2.8142	1.2180	2.1330	2.1931	3.4357	3.9054	2.1330
C4	2.8972	2.5372	1.4691		1.3454	2.4431	2.3598	3.2649	1.0867	2.1245	3.4014	3.2649
C5	2.4390	2.8047	2.4302	1.3454		1.4642	3.5480	3.5878	2.1432	1.0879	2.1934	3.5878
C6	1.2767	2.3319	2.8142	2.4431	1.4642		4.0312	3.0565	3.4541	2.1959	1.0921	3.0565
O7	3.6791	2.3914	1.2180	2.3598	3.5480	4.0312		2.6767	2.6262	4.4708	5.1228	2.6767
H8	2.0643	1.0996	2.1330	3.2649	3.5878	3.0565	2.6767		4.1688	4.6468	3.9579	1.7330
H9	3.9839	3.5202	2.1931	1.0867	2.1432	3.4541	2.6262	4.1688		2.5057	4.3262	4.1688
H10	3.3734	3.8885	3.4357	2.1245	1.0879	2.1959	4.4708	4.6468	2.5057		2.4780	4.6468
H11	2.0218	3.3239	3.9054	3.4014	2.1934	1.0921	5.1228	3.9579	4.3262	2.4780		3.9579
H12	2.0643	1.0996	2.1330	3.2649	3.5878	3.0565	2.6767	1.7330	4.1688	4.6468	3.9579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.324	N1	C2	H8	107.751
N1	C2	H12	107.751	N1	C6	C5	125.568
N1	C6	H11	116.978	C2	N1	C6	117.876
C2	C3	C4	116.132	C2	C3	O7	121.294
C3	C2	H8	107.923	C3	C2	H12	107.923
C3	C4	C5	119.346	C3	C4	H9	117.429
C4	C3	O7	122.575	C4	C5	C6	120.754
C4	C5	H10	121.272	C5	C4	H9	123.225
C5	C6	H11	117.453	C6	C5	H10	117.974
H8	C2	H12	104.002

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: PBE1PBE/6-31G*

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	-0.367
2	C	-0.313
3	C	0.416
4	C	-0.176
5	C	-0.182
6	C	0.036
7	O	-0.472
8	H	0.237
9	H	0.203
10	H	0.195
11	H	0.186
12	H	0.237

	x	y	z	Total
	1.713	-2.249	0.000	2.827
CHELPG
AIM
ESP

	x	y	z
x	9.218	-0.537	0.000
y	-0.537	11.207	0.000
z	0.000	0.000	4.181

<r²>	178.342
(<r²>)^1/2	13.354

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)