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	hartrees
Energy at 0K	-323.514968
Energy at 298.15K	-323.521138
HF Energy	-323.514968
Nuclear repulsion energy	271.221691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3083	8.86
2	A	3165	3054	14.80
3	A	3114	3005	35.24
4	A	3053	2946	1.69
5	A	3027	2921	4.41
6	A	1749	1688	186.04
7	A	1694	1635	13.61
8	A	1620	1563	11.89
9	A	1423	1374	18.32
10	A	1413	1363	3.98
11	A	1389	1340	7.25
12	A	1316	1270	9.92
13	A	1244	1201	14.98
14	A	1229	1186	4.31
15	A	1146	1106	11.05
16	A	1034	998	0.09
17	A	1014	979	23.96
18	A	1002	967	0.79
19	A	974	940	6.22
20	A	928	895	9.05
21	A	922	889	1.41
22	A	789	762	27.75
23	A	752	726	10.64
24	A	548	528	6.11
25	A	536	517	0.13
26	A	505	487	8.93
27	A	456	440	2.66
28	A	429	414	15.24
29	A	254	246	2.26
30	A	48	46	10.88

Atom	x (Å)	y (Å)	z (Å)
N1	-1.211	-1.198	-0.000
C2	0.242	-1.253	0.000
C3	1.064	0.036	0.000
C4	0.295	1.290	0.000
C5	-1.051	1.243	-0.000
C6	-1.759	-0.041	0.000
O7	2.284	0.011	-0.000
H8	0.550	-1.853	-0.867
H9	0.857	2.219	-0.000
H10	-1.648	2.152	-0.000
H11	-2.850	-0.011	-0.000
H12	0.550	-1.853	0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4539	2.5876	2.9084	2.4460	1.2800	3.6981	2.0693	3.9940	3.3781	2.0237	2.0693
C2	1.4539		1.5288	2.5440	2.8115	2.3397	2.4019	1.0984	3.5265	3.8946	3.3323	1.0984
C3	2.5876	1.5288		1.4710	2.4354	2.8240	1.2205	2.1407	2.1930	3.4399	3.9141	2.1407
C4	2.9084	2.5440	1.4710		1.3476	2.4483	2.3643	3.2703	1.0856	2.1261	3.4040	3.2703
C5	2.4460	2.8115	2.4354	1.3476		1.4664	3.5556	3.5917	2.1437	1.0873	2.1926	3.5918
C6	1.2800	2.3397	2.8240	2.4483	1.4664		4.0436	3.0605	3.4575	2.1959	1.0912	3.0605
O7	3.6981	2.4019	1.2205	2.3643	3.5556	4.0436		2.6894	2.6287	4.4771	5.1341	2.6895
H8	2.0693	1.0984	2.1407	3.2703	3.5917	3.0605	2.6894		4.1744	4.6499	3.9629	1.7347
H9	3.9940	3.5265	2.1930	1.0856	2.1437	3.4575	2.6287	4.1744		2.5063	4.3263	4.1745
H10	3.3781	3.8946	3.4399	2.1261	1.0873	2.1959	4.4771	4.6499	2.5063		2.4743	4.6499
H11	2.0237	3.3323	3.9141	3.4040	2.1926	1.0912	5.1341	3.9629	4.3263	2.4743		3.9630
H12	2.0693	1.0984	2.1407	3.2703	3.5918	3.0605	2.6895	1.7347	4.1745	4.6499	3.9630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.329	N1	C2	H8	107.525
N1	C2	H12	107.525	N1	C6	C5	125.770
N1	C6	H11	116.952	C2	N1	C6	117.554
C2	C3	C4	115.994	C2	C3	O7	121.365
C3	C2	H8	108.023	C3	C2	H12	108.022
C3	C4	C5	119.484	C3	C4	H9	117.349
C4	C3	O7	122.641	C4	C5	C6	120.868
C4	C5	H10	121.288	C5	C4	H9	123.167
C5	C6	H11	117.277	C6	C5	H10	117.844
H8	C2	H12	104.302

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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