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	hartrees
Energy at 0K	-323.396789
Energy at 298.15K	-323.403010
HF Energy	-323.396789
Nuclear repulsion energy	273.140276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3094	16.80
2	A	3112	3064	6.81
3	A	3039	2993	33.51
4	A	3037	2991	8.09
5	A	2935	2890	1.03
6	A	1720	1693	233.07
7	A	1645	1619	64.73
8	A	1527	1503	125.40
9	A	1396	1374	19.52
10	A	1380	1359	25.91
11	A	1370	1349	21.11
12	A	1287	1267	1.58
13	A	1176	1158	18.15
14	A	1144	1126	8.25
15	A	1102	1085	46.10
16	A	988	973	2.10
17	A	983	968	4.63
18	A	969	954	5.35
19	A	948	934	27.96
20	A	938	924	0.96
21	A	895	881	5.22
22	A	748	737	5.97
23	A	686	676	53.03
24	A	603	594	1.83
25	A	565	557	0.08
26	A	518	510	1.22
27	A	456	449	2.01
28	A	417	410	6.68
29	A	265	261	2.09
30	A	79	78	3.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.361	-1.271	0.210
C2	1.043	-0.042	0.027
C3	0.259	1.246	0.262
C4	-1.189	1.133	-0.086
C5	-1.746	-0.084	-0.209
C6	-0.925	-1.259	0.058
O7	2.214	-0.029	-0.294
H8	0.758	2.062	-0.271
H9	-1.772	2.043	-0.207
H10	-2.799	-0.218	-0.437
H11	-1.436	-2.221	0.154
H12	0.347	1.497	1.333

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4176	2.5196	2.8757	2.4546	1.2952	2.2869	3.3905	3.9631	3.3932	2.0338	2.9868
C2	1.4176		1.5260	2.5250	2.7999	2.3145	1.2141	2.1437	3.5111	3.8742	3.3036	2.1348
C3	2.5196	1.5260		1.4932	2.4519	2.7782	2.3993	1.0942	2.2317	3.4614	3.8610	1.1038
C4	2.8757	2.5250	1.4932		1.3446	2.4109	3.6018	2.1644	1.0874	2.1309	3.3722	2.1223
C5	2.4546	2.7999	2.4519	1.3446		1.4579	3.9617	3.2983	2.1270	1.0853	2.1898	3.0424
C6	1.2952	2.3145	2.7782	2.4109	1.4579		3.3898	3.7371	3.4189	2.2000	1.0939	3.2919
O7	2.2869	1.2141	2.3993	3.6018	3.9617	3.3898		2.5481	4.4934	5.0186	4.2815	2.9089
H8	3.3905	2.1437	1.0942	2.1644	3.2983	3.7371	2.5481		2.5308	4.2276	4.8309	1.7491
H9	3.9631	3.5111	2.2317	1.0874	2.1270	3.4189	4.4934	2.5308		2.4932	4.2925	2.6759
H10	3.3932	3.8742	3.4614	2.1309	1.0853	2.2000	5.0186	4.2276	2.4932		2.4942	3.9958
H11	2.0338	3.3036	3.8610	3.3722	2.1898	1.0939	4.2815	4.8309	4.2925	2.4942		4.2885
H12	2.9868	2.1348	1.1038	2.1223	3.0424	3.2919	2.9089	1.7491	2.6759	3.9958	4.2885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.689	N1	C2	O7	120.485
N1	C6	C5	126.040	N1	C6	H11	116.447
C2	N1	C6	117.042	C2	C3	C4	113.497
C2	C3	H8	108.679	C2	C3	H12	107.449
C3	C2	O7	121.823	C3	C4	C5	119.452
C3	C4	H9	118.881	C4	C3	H8	112.635
C4	C3	H12	108.684	C4	C5	C6	118.641
C4	C5	H10	122.191	C5	C4	H9	121.644
C5	C6	H11	117.507	C6	C5	H10	119.053
H8	C3	H12	105.464

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

using model chemistry: B97D3/aug-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	-0.301
2	C	0.417
3	C	0.150
4	C	-0.479
5	C	0.012
6	C	-0.233
7	O	-0.683
8	H	0.099
9	H	0.278
10	H	0.200
11	H	0.396
12	H	0.143

	x	y	z	Total
	-4.620	2.208	0.524	5.147
CHELPG
AIM
ESP

	x	y	z
x	13.022	0.246	0.080
y	0.246	11.536	0.040
z	0.080	0.040	6.885

<r²>	175.916
(<r²>)^1/2	13.263

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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