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	hartrees
Energy at 0K	-321.523459
Energy at 298.15K	-321.530082
HF Energy	-321.523459
Nuclear repulsion energy	273.696214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3066	30.49
2	A'	3375	3033	3.89
3	A'	3358	3017	15.53
4	A'	3205	2880	7.67
5	A'	2020	1815	244.81
6	A'	1893	1701	41.21
7	A'	1843	1656	1.25
8	A'	1575	1415	11.84
9	A'	1553	1395	3.98
10	A'	1492	1341	8.84
11	A'	1467	1318	2.43
12	A'	1372	1232	7.45
13	A'	1325	1191	4.15
14	A'	1102	990	17.66
15	A'	1030	926	8.73
16	A'	1012	910	4.01
17	A'	798	717	8.78
18	A'	632	568	4.16
19	A'	536	481	15.91
20	A'	481	432	19.12
21	A"	3236	2908	5.49
22	A"	1317	1183	5.79
23	A"	1117	1004	0.89
24	A"	1097	986	0.63
25	A"	968	870	1.58
26	A"	863	775	30.45
27	A"	607	545	5.18
28	A"	492	442	27.74
29	A"	315	283	6.21
30	A"	70	63	5.63

Atom	x (Å)	y (Å)	z (Å)
N1	1.308	-1.009	0.000
C2	1.265	0.247	0.000
C3	0.000	1.052	0.000
C4	-1.301	0.280	0.000
C5	-1.103	-1.207	0.000
C6	0.102	-1.747	0.000
O7	0.046	2.243	0.000
H8	2.181	0.814	0.000
H9	-1.876	0.597	0.867
H10	-1.975	-1.835	0.000
H11	0.247	-2.810	0.000
H12	-1.876	0.597	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2569	2.4416	2.9107	2.4193	1.4135	3.4891	2.0219	3.6703	3.3856	2.0898	3.6703
C2	1.2569		1.4994	2.5662	2.7784	2.3078	2.3393	1.0780	3.2772	3.8513	3.2215	3.2772
C3	2.4416	1.4994		1.5130	2.5140	2.8011	1.1920	2.1942	2.1166	3.4986	3.8700	2.1166
C4	2.9107	2.5662	1.5130		1.5002	2.4658	2.3808	3.5232	1.0875	2.2205	3.4563	1.0875
C5	2.4193	2.7784	2.5140	1.5002		1.3210	3.6364	3.8564	2.1451	1.0750	2.0959	2.1451
C6	1.4135	2.3078	2.8011	2.4658	1.3210		3.9908	3.2988	3.1873	2.0794	1.0726	3.1873
O7	3.4891	2.3393	1.1920	2.3808	3.6364	3.9908		2.5695	2.6755	4.5521	5.0572	2.6755
H8	2.0219	1.0780	2.1942	3.5232	3.8564	3.2988	2.5695		4.1549	4.9292	4.1079	4.1549
H9	3.6703	3.2772	2.1166	1.0875	2.1451	3.1873	2.6755	4.1549		2.5839	4.1066	1.7345
H10	3.3856	3.8513	3.4986	2.2205	1.0750	2.0794	4.5521	4.9292	2.5839		2.4264	2.5839
H11	2.0898	3.2215	3.8700	3.4563	2.0959	1.0726	5.0572	4.1079	4.1066	2.4264		4.1066
H12	3.6703	3.2772	2.1166	1.0875	2.1451	3.1873	2.6755	4.1549	1.7345	2.5839	4.1066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.473	N1	C2	H8	119.786
N1	C6	C5	124.403	N1	C6	H11	113.702
C2	N1	C6	119.478	C2	C3	C4	116.828
C2	C3	O7	120.293	C3	C2	H8	115.741
C3	C4	C5	113.089	C3	C4	H9	107.839
C3	C4	H12	107.839	C4	C3	O7	122.879
C4	C5	C6	121.729	C4	C5	H10	118.204
C5	C4	H9	110.982	C5	C4	H12	110.982
C5	C6	H11	121.894	C6	C5	H10	120.067
H9	C4	H12	105.772

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

using model chemistry: HF/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	-0.459
2	C	0.011
3	C	0.483
4	C	-0.429
5	C	-0.204
6	C	0.012
7	O	-0.523
8	H	0.230
9	H	0.228
10	H	0.212
11	H	0.212
12	H	0.228

	x	y	z	Total
	-2.133	-1.894	0.000	2.853
CHELPG
AIM
ESP

	x	y	z
x	9.032	0.387	0.000
y	0.387	10.181	0.001
z	0.000	0.001	4.134

<r²>	177.158
(<r²>)^1/2	13.310

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

using model chemistry: HF/6-31G*

States and conformations

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