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	hartrees
Energy at 0K	-323.191696
Energy at 298.15K
HF Energy	-322.859278
Nuclear repulsion energy	274.737067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3428	58.63
2	A'	3271	3104	5.18
3	A'	3260	3093	3.62
4	A'	3249	3082	2.76
5	A'	3218	3053	12.39
6	A'	1795	1703	485.90
7	A'	1688	1601	49.88
8	A'	1608	1526	47.50
9	A'	1517	1439	1.47
10	A'	1475	1399	3.83
11	A'	1408	1336	1.10
12	A'	1269	1204	16.83
13	A'	1243	1179	8.94
14	A'	1185	1125	14.79
15	A'	1123	1066	18.73
16	A'	1034	981	2.38
17	A'	1005	953	12.84
18	A'	829	786	6.82
19	A'	619	588	0.43
20	A'	548	520	5.71
21	A'	453	430	7.28
22	A"	989	938	0.09
23	A"	918	871	0.00
24	A"	851	807	15.35
25	A"	766	726	98.72
26	A"	729	692	8.77
27	A"	695	660	23.04
28	A"	483	458	39.15
29	A"	388	368	2.26
30	A"	174	165	1.73

Atom	x (Å)	y (Å)
N1	-1.138	0.247
C2	0.000	1.071
C3	1.248	0.309
C4	1.261	-1.054
C5	0.043	-1.809
C6	-1.132	-1.124
O7	-0.106	2.293
H8	2.157	0.897
H9	2.208	-1.588
H10	0.053	-2.891
H11	-2.106	-1.601
H12	-2.017	0.750

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4049	2.3866	2.7290	2.3711	1.3710	2.2919	3.3590	3.8155	3.3566	2.0862	1.0129
C2	1.4049		1.4618	2.4706	2.8806	2.4696	1.2271	2.1644	3.4555	3.9623	3.4021	2.0423
C3	2.3866	1.4618		1.3630	2.4375	2.7782	2.4018	1.0832	2.1259	3.4160	3.8595	3.2944
C4	2.7290	2.4706	1.3630		1.4339	2.3942	3.6154	2.1471	1.0867	2.1988	3.4110	3.7416
C5	2.3711	2.8806	2.4375	1.4339		1.3599	4.1054	3.4351	2.1763	1.0817	2.1582	3.2853
C6	1.3710	2.4696	2.7782	2.3942	1.3599		3.5681	3.8610	3.3716	2.1278	1.0843	2.0727
O7	2.2919	1.2271	2.4018	3.6154	4.1054	3.5681		2.6592	4.5182	5.1868	4.3780	2.4563
H8	3.3590	2.1644	1.0832	2.1471	3.4351	3.8610	2.6592		2.4856	4.3336	4.9414	4.1770
H9	3.8155	3.4555	2.1259	1.0867	2.1763	3.3716	4.5182	2.4856		2.5178	4.3131	4.8283
H10	3.3566	3.9623	3.4160	2.1988	1.0817	2.1278	5.1868	4.3336	2.5178		2.5148	4.1887
H11	2.0862	3.4021	3.8595	3.4110	2.1582	1.0843	4.3780	4.9414	4.3131	2.5148		2.3533
H12	1.0129	2.0423	3.2944	3.7416	3.2853	2.0727	2.4563	4.1770	4.8283	4.1887	2.3533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.701	N1	C2	O7	120.953
N1	C6	C5	120.513	N1	C6	H11	115.865
C2	N1	C6	125.653	C2	N1	H12	114.300
C2	C3	C4	121.956	C2	C3	H8	115.721
C3	C2	O7	126.346	C3	C4	C5	121.247
C3	C4	H9	119.995	C4	C3	H8	122.323
C4	C5	C6	117.930	C4	C5	H10	121.235
C5	C4	H9	118.758	C5	C6	H11	123.622
C6	N1	H12	120.047	C6	C5	H10	120.836

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)