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	hartrees
Energy at 0K	-323.126955
Energy at 298.15K	-323.133187
Nuclear repulsion energy	272.114300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3081	28.69
2	A'	3213	3055	2.08
3	A'	3180	3024	14.50
4	A'	3051	2902	2.05
5	A'	1822	1733	185.63
6	A'	1724	1639	17.59
7	A'	1652	1571	8.78
8	A'	1441	1371	0.26
9	A'	1426	1356	25.53
10	A'	1376	1309	1.17
11	A'	1351	1285	7.64
12	A'	1267	1205	8.50
13	A'	1234	1174	2.25
14	A'	1048	997	11.62
15	A'	982	934	5.33
16	A'	949	903	6.26
17	A'	762	724	12.22
18	A'	594	565	4.07
19	A'	504	480	15.84
20	A'	443	421	13.37
21	A"	3082	2931	0.39
22	A"	1196	1138	4.04
23	A"	995	947	2.28
24	A"	987	939	0.78
25	A"	876	833	0.06
26	A"	771	733	26.94
27	A"	553	526	8.51
28	A"	430	409	17.85
29	A"	280	266	1.54
30	A"	66	63	6.37

Atom	x (Å)	y (Å)	z (Å)
N1	1.315	-1.027	0.000
C2	1.259	0.250	0.000
C3	0.000	1.062	0.000
C4	-1.296	0.272	0.000
C5	-1.107	-1.212	0.000
C6	0.114	-1.761	0.000
O7	0.037	2.273	0.000
H8	2.185	0.831	0.000
H9	-1.884	0.589	0.873
H10	-1.992	-1.844	0.000
H11	0.259	-2.837	0.000
H12	-1.884	0.589	-0.873

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2781	2.4681	2.9167	2.4291	1.4083	3.5391	2.0508	3.6891	3.4067	2.0962	3.6891
C2	1.2781		1.4980	2.5556	2.7811	2.3147	2.3638	1.0927	3.2798	3.8672	3.2455	3.2798
C3	2.4681	1.4980		1.5181	2.5286	2.8254	1.2121	2.1971	2.1296	3.5231	3.9079	2.1296
C4	2.9167	2.5556	1.5181		1.4957	2.4743	2.4048	3.5258	1.0990	2.2274	3.4769	1.0990
C5	2.4291	2.7811	2.5286	1.4957		1.3385	3.6679	3.8738	2.1469	1.0878	2.1235	2.1469
C6	1.4083	2.3147	2.8254	2.4743	1.3385		4.0354	3.3178	3.2059	2.1073	1.0860	3.2059
O7	3.5391	2.3638	1.2121	2.4048	3.6679	4.0354		2.5877	2.6997	4.5901	5.1157	2.6997
H8	2.0508	1.0927	2.1971	3.5258	3.8738	3.3178	2.5877		4.1686	4.9598	4.1428	4.1686
H9	3.6891	3.2798	2.1296	1.0990	2.1469	3.2059	2.6997	4.1686		2.5872	4.1350	1.7454
H10	3.4067	3.8672	3.5231	2.2274	1.0878	2.1073	4.5901	4.9598	2.5872		2.4607	2.5872
H11	2.0962	3.2455	3.9079	3.4769	2.1235	1.0860	5.1157	4.1428	4.1350	2.4607		4.1350
H12	3.6891	3.2798	2.1296	1.0990	2.1469	3.2059	2.6997	4.1686	1.7454	2.5872	4.1350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.325	N1	C2	H8	119.570
N1	C6	C5	124.320	N1	C6	H11	113.734
C2	N1	C6	118.921	C2	C3	C4	115.840
C2	C3	O7	121.073	C3	C2	H8	115.104
C3	C4	C5	114.067	C3	C4	H9	107.853
C3	C4	H12	107.853	C4	C3	O7	123.087
C4	C5	C6	121.526	C4	C5	H10	118.256
C5	C4	H9	110.741	C5	C4	H12	110.741
C5	C6	H11	121.946	C6	C5	H10	120.217
H9	C4	H12	105.142

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: HSEh1PBE/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	-0.378
2	C	-0.010
3	C	0.430
4	C	-0.471
5	C	-0.139
6	C	-0.010
7	O	-0.455
8	H	0.198
9	H	0.234
10	H	0.184
11	H	0.184
12	H	0.234

	x	y	z	Total
	-2.237	-1.847	0.000	2.901
CHELPG
AIM
ESP

	x	y	z
x	9.645	0.647	0.000
y	0.647	10.992	0.000
z	0.000	0.000	4.241

<r²>	178.276
(<r²>)^1/2	13.352

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)