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	hartrees
Energy at 0K	-321.646214
Energy at 298.15K	-321.653004
HF Energy	-321.646214
Nuclear repulsion energy	274.293942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3029	4.29
2	A'	3305	2990	9.85
3	A'	3287	2973	19.67
4	A'	3165	2863	18.35
5	A'	1966	1778	383.88
6	A'	1894	1713	87.97
7	A'	1821	1647	9.60
8	A'	1573	1423	5.84
9	A'	1540	1393	9.27
10	A'	1515	1370	14.77
11	A'	1463	1324	1.70
12	A'	1388	1256	22.79
13	A'	1254	1135	4.54
14	A'	1098	993	9.12
15	A'	1047	947	25.88
16	A'	946	856	4.18
17	A'	810	733	6.47
18	A'	613	554	4.54
19	A'	555	502	8.48
20	A'	483	437	26.13
21	A"	3181	2878	8.26
22	A"	1367	1237	0.25
23	A"	1158	1047	3.40
24	A"	1098	993	27.08
25	A"	1044	944	0.29
26	A"	892	807	29.99
27	A"	658	596	7.54
28	A"	420	380	15.55
29	A"	355	321	10.05
30	A"	129	117	1.13

Atom	x (Å)	y (Å)	z (Å)
N1	-1.262	-1.012	0.000
C2	-1.240	0.235	0.000
C3	0.000	1.082	0.000
C4	1.270	0.347	0.000
C5	1.242	-0.973	0.000
C6	-0.030	-1.756	0.000
O7	-0.086	2.269	0.000
H8	-2.168	0.784	0.000
H9	2.179	0.916	0.000
H10	2.155	-1.542	0.000
H11	-0.048	-2.415	0.863
H12	-0.048	-2.415	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2470	2.4452	2.8739	2.5042	1.4394	3.4855	2.0112	3.9446	3.4579	2.0465	2.0465
C2	1.2470		1.5018	2.5124	2.7598	2.3295	2.3388	1.0781	3.4861	3.8314	3.0311	3.0311
C3	2.4452	1.5018		1.4675	2.4012	2.8382	1.1899	2.1881	2.1854	3.3952	3.6026	3.6026
C4	2.8739	2.5124	1.4675		1.3204	2.4722	2.3520	3.4654	1.0725	2.0855	3.1798	3.1798
C5	2.5042	2.7598	2.4012	1.3204		1.4932	3.5032	3.8354	2.1089	1.0757	2.1182	2.1182
C6	1.4394	2.3295	2.8382	2.4722	1.4932		4.0252	3.3197	3.4668	2.1953	1.0859	1.0859
O7	3.4855	2.3388	1.1899	2.3520	3.5032	4.0252		2.5574	2.6381	4.4204	4.7631	4.7631
H8	2.0112	1.0781	2.1881	3.4654	3.8354	3.3197	2.5574		4.3488	4.9084	3.9335	3.9335
H9	3.9446	3.4861	2.1854	1.0725	2.1089	3.4668	2.6381	4.3488		2.4577	4.0989	4.0989
H10	3.4579	3.8314	3.3952	2.0855	1.0757	2.1953	4.4204	4.9084	2.4577		2.5218	2.5218
H11	2.0465	3.0311	3.6026	3.1798	2.1182	1.0859	4.7631	3.9335	4.0989	2.5218		1.7252
H12	2.0465	3.0311	3.6026	3.1798	2.1182	1.0859	4.7631	3.9335	4.0989	2.5218	1.7252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.382	N1	C2	H8	119.586
N1	C6	C5	117.267	N1	C6	H11	107.439
N1	C6	H12	107.439	C2	N1	C6	120.086
C2	C3	C4	115.581	C2	C3	O7	120.222
C3	N1	H8	57.836	C3	C4	C5	118.835
C3	C4	H9	117.889	C4	C3	O7	124.197
C4	C5	C6	122.849	C4	C5	H10	120.671
C5	C4	H9	123.277	C5	C6	H11	109.413
C5	C6	H12	109.413	C6	C5	H10	116.480
H11	C6	H12	105.187

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: HF/daug-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	-0.879
2	C	-1.435
3	C	1.984
4	C	-0.704
5	C	-0.210
6	C	0.013
7	O	-1.510
8	H	1.108
9	H	0.661
10	H	0.374
11	H	0.299
12	H	0.299

	x	y	z	Total
	1.961	-3.255	0.000	3.801
CHELPG
AIM
ESP

	x	y	z
x	8.861	-0.538	0.000
y	-0.538	13.284	0.000
z	0.000	0.000	6.241

<r²>	177.395
(<r²>)^1/2	13.319

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)