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	hartrees
Energy at 0K	-323.434150
Energy at 298.15K	-323.440716
HF Energy	-323.434150
Nuclear repulsion energy	274.612114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3488	42.44
2	A'	3176	3131	6.05
3	A'	3163	3118	5.20
4	A'	3144	3100	5.00
5	A'	3114	3071	15.36
6	A'	1717	1693	518.02
7	A'	1621	1598	35.96
8	A'	1544	1523	42.00
9	A'	1460	1440	1.14
10	A'	1424	1404	4.61
11	A'	1359	1340	1.78
12	A'	1210	1193	23.62
13	A'	1194	1177	0.56
14	A'	1135	1119	18.58
15	A'	1087	1072	16.67
16	A'	1003	989	3.82
17	A'	982	968	11.40
18	A'	794	782	8.66
19	A'	604	596	1.16
20	A'	536	529	5.25
21	A'	446	440	5.90
22	A"	978	964	0.04
23	A"	913	900	0.07
24	A"	834	822	13.96
25	A"	747	737	57.52
26	A"	718	708	4.68
27	A"	688	678	34.11
28	A"	471	465	36.63
29	A"	380	375	1.33
30	A"	162	160	2.43

Atom	x (Å)	y (Å)
N1	-1.142	0.226
C2	0.000	1.072
C3	1.245	0.328
C4	1.269	-1.039
C5	0.069	-1.804
C6	-1.121	-1.134
O7	-0.142	2.290
H8	2.154	0.918
H9	2.224	-1.558
H10	0.086	-2.887
H11	-2.085	-1.631
H12	-2.025	0.721

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4212	2.3892	2.7233	2.3649	1.3610	2.2939	3.3685	3.8106	3.3468	2.0830	1.0118
C2	1.4212		1.4498	2.4632	2.8771	2.4745	1.2269	2.1599	3.4447	3.9594	3.4137	2.0555
C3	2.3892	1.4498		1.3679	2.4351	2.7810	2.4025	1.0839	2.1259	3.4173	3.8635	3.2934
C4	2.7233	2.4632	1.3679		1.4227	2.3914	3.6163	2.1480	1.0874	2.1934	3.4057	3.7349
C5	2.3649	2.8771	2.4351	1.4227		1.3657	4.1004	3.4288	2.1690	1.0823	2.1614	3.2808
C6	1.3610	2.4745	2.7810	2.3914	1.3657		3.5621	3.8648	3.3718	2.1277	1.0849	2.0639
O7	2.2939	1.2269	2.4025	3.6163	4.1004	3.5621		2.6752	4.5179	5.1821	4.3768	2.4520
H8	3.3685	2.1599	1.0839	2.1480	3.4288	3.8648	2.6752		2.4769	4.3301	4.9466	4.1843
H9	3.8106	3.4447	2.1259	1.0874	2.1690	3.3718	4.5179	2.4769		2.5171	4.3101	4.8222
H10	3.3468	3.9594	3.4173	2.1934	1.0823	2.1277	5.1821	4.3301	2.5171		2.5082	4.1799
H11	2.0830	3.4137	3.8635	3.4057	2.1614	1.0849	4.3768	4.9466	4.3101	2.5082		2.3526
H12	1.0118	2.0555	3.2934	3.7349	3.2808	2.0639	2.4520	4.1843	4.8222	4.1799	2.3526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.846	N1	C2	O7	119.914
N1	C6	C5	120.184	N1	C6	H11	116.207
C2	N1	C6	125.615	C2	N1	H12	114.235
C2	C3	C4	121.770	C2	C3	H8	116.297
C3	C2	O7	127.240	C3	C4	C5	121.417
C3	C4	H9	119.527	C4	C3	H8	121.934
C4	C5	C6	118.168	C4	C5	H10	121.582
C5	C4	H9	119.057	C5	C6	H11	123.608
C6	N1	H12	120.150	C6	C5	H10	120.250

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

using model chemistry: B97D3/cc-pVTZ

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	0.012
2	C	0.152
3	C	-0.143
4	C	-0.075
5	C	-0.131
6	C	-0.048
7	O	-0.341
8	H	0.116
9	H	0.105
10	H	0.110
11	H	0.108
12	H	0.136

	x	y	z	Total
	-1.201	-3.897	0.000	4.078
CHELPG
AIM
ESP

	x	y	z
x	11.091	0.043	0.000
y	0.043	13.231	0.000
z	0.000	0.000	5.087

<r²>	177.390
(<r²>)^1/2	13.319

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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