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	hartrees
Energy at 0K	-321.660416
Energy at 298.15K	-321.667090
HF Energy	-321.660416
Nuclear repulsion energy	275.873484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3039	12.10
2	A	3323	3012	6.42
3	A	3272	2966	33.73
4	A	3232	2929	3.59
5	A	3159	2863	3.48
6	A	1988	1802	424.26
7	A	1869	1694	119.02
8	A	1784	1617	174.04
9	A	1554	1409	2.29
10	A	1549	1404	71.91
11	A	1525	1383	12.27
12	A	1466	1329	3.95
13	A	1331	1207	33.52
14	A	1287	1167	10.74
15	A	1259	1141	48.22
16	A	1141	1034	1.22
17	A	1118	1014	2.60
18	A	1054	956	33.06
19	A	1049	951	5.53
20	A	1036	939	1.86
21	A	1010	915	10.11
22	A	824	747	7.46
23	A	803	728	63.85
24	A	654	593	1.26
25	A	621	563	1.16
26	A	572	519	5.57
27	A	512	464	3.69
28	A	484	439	2.34
29	A	305	276	1.92
30	A	54	49	2.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.368	-1.269	0.157
C2	1.034	-0.040	0.039
C3	0.259	1.246	0.206
C4	-1.199	1.110	-0.070
C5	-1.739	-0.085	-0.159
C6	-0.889	-1.256	0.047
O7	2.183	-0.012	-0.239
H8	0.721	2.001	-0.415
H9	-1.791	1.999	-0.171
H10	-2.785	-0.231	-0.340
H11	-1.375	-2.214	0.121
H12	0.403	1.572	1.234

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4025	2.5170	2.8578	2.4374	1.2622	2.2425	3.3383	3.9304	3.3566	1.9835	3.0377
C2	1.4025		1.5104	2.5144	2.7807	2.2756	1.1821	2.1144	3.4905	3.8424	3.2463	2.1033
C3	2.5170	1.5104		1.4900	2.4285	2.7574	2.3410	1.0817	2.2163	3.4267	3.8273	1.0881
C4	2.8578	2.5144	1.4900		1.3152	2.3898	3.5672	2.1448	1.0727	2.0943	3.3349	2.1164
C5	2.4374	2.7807	2.4285	1.3152		1.4615	3.9235	3.2363	2.0854	1.0711	2.1780	3.0458
C6	1.2622	2.2756	2.7574	2.3898	1.4615		3.3267	3.6632	3.3852	2.1900	1.0767	3.3281
O7	2.2425	1.1821	2.3410	3.5672	3.9235	3.3267		2.4941	4.4543	4.9735	4.1997	2.8007
H8	3.3383	2.1144	1.0817	2.1448	3.2363	3.6632	2.4941		2.5240	4.1568	4.7385	1.7332
H9	3.9304	3.4905	2.2163	1.0727	2.0854	3.3852	4.4543	2.5240		2.4471	4.2442	2.6400
H10	3.3566	3.8424	3.4267	2.0943	1.0711	2.1900	4.9735	4.1568	2.4471		2.4772	3.9861
H11	1.9835	3.2463	3.8273	3.3349	2.1780	1.0767	4.1997	4.7385	4.2442	2.4772		4.3284
H12	3.0377	2.1033	1.0881	2.1164	3.0458	3.3281	2.8007	1.7332	2.6400	3.9861	4.3284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.513	N1	C2	O7	120.133
N1	C6	C5	126.831	N1	C6	H11	115.773
C2	N1	C6	117.201	C2	C3	C4	113.859
C2	C3	H8	108.177	C2	C3	H12	106.956
C3	C2	O7	120.295	C3	C4	C5	119.799
C3	C4	H9	118.829	C4	C3	H8	112.045
C4	C3	H12	109.364	C4	C5	C6	118.682
C4	C5	H10	122.381	C5	C4	H9	121.360
C5	C6	H11	117.395	C6	C5	H10	118.894
H8	C3	H12	106.029

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

using model chemistry: HF/Def2TZVPP

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	-0.334
2	C	0.364
3	C	-0.021
4	C	-0.098
5	C	-0.111
6	C	0.144
7	O	-0.395
8	H	0.092
9	H	0.099
10	H	0.101
11	H	0.083
12	H	0.075

	x	y	z	Total
	-5.208	2.216	0.348	5.671
CHELPG
AIM
ESP

	x	y	z
x	11.012	0.512	0.031
y	0.512	9.794	0.053
z	0.031	0.053	5.803

<r²>	174.254
(<r²>)^1/2	13.201

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

using model chemistry: HF/Def2TZVPP

States and conformations

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