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	hartrees
Energy at 0K	-323.385489
Energy at 298.15K
HF Energy	-323.385489
Nuclear repulsion energy	271.284836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3087	33.21
2	A'	3111	3063	3.31
3	A'	3070	3023	18.04
4	A'	2963	2918	2.21
5	A'	1683	1657	214.88
6	A'	1626	1601	15.51
7	A'	1533	1510	9.62
8	A'	1390	1369	0.22
9	A'	1361	1341	28.66
10	A'	1332	1312	0.07
11	A'	1291	1271	5.63
12	A'	1208	1190	5.22
13	A'	1184	1166	6.20
14	A'	1010	994	10.13
15	A'	948	933	8.52
16	A'	912	898	3.78
17	A'	725	714	14.85
18	A'	577	568	4.48
19	A'	494	487	16.37
20	A'	436	430	11.55
21	A"	2983	2937	0.55
22	A"	1156	1138	3.59
23	A"	964	949	2.31
24	A"	950	936	0.04
25	A"	841	829	0.57
26	A"	737	726	25.25
27	A"	532	524	8.60
28	A"	405	398	14.43
29	A"	261	257	1.84
30	A"	15i	14i	7.01

Atom	x (Å)	y (Å)	z (Å)
N1	1.317	-1.023	0.000
C2	1.257	0.266	0.000
C3	0.000	1.063	0.000
C4	-1.291	0.258	0.000
C5	-1.103	-1.222	0.000
C6	0.126	-1.766	0.000
O7	0.019	2.285	0.000
H8	2.188	0.837	0.000
H9	-1.888	0.576	0.868
H10	-1.984	-1.860	0.000
H11	0.272	-2.842	0.000
H12	-1.888	0.576	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2903	2.4665	2.9059	2.4290	1.4041	3.5533	2.0531	3.6852	3.4061	2.0983	3.6852
C2	1.2903		1.4878	2.5479	2.7904	2.3254	2.3680	1.0918	3.2768	3.8761	3.2604	3.2768
C3	2.4665	1.4878		1.5214	2.5376	2.8311	1.2225	2.1991	2.1341	3.5324	3.9138	2.1341
C4	2.9059	2.5479	1.5214		1.4923	2.4705	2.4135	3.5265	1.1001	2.2282	3.4713	1.1001
C5	2.4290	2.7904	2.5376	1.4923		1.3440	3.6826	3.8822	2.1451	1.0872	2.1242	2.1451
C6	1.4041	2.3254	2.8311	2.4705	1.3440		4.0520	3.3202	3.2078	2.1124	1.0859	3.2078
O7	3.5533	2.3680	1.2225	2.4135	3.6826	4.0520		2.6076	2.7039	4.6034	5.1329	2.7039
H8	2.0531	1.0918	2.1991	3.5265	3.8822	3.3202	2.6076		4.1749	4.9675	4.1478	4.1749
H9	3.6852	3.2768	2.1341	1.1001	2.1451	3.2078	2.7039	4.1749		2.5872	4.1345	1.7357
H10	3.4061	3.8761	3.5324	2.2282	1.0872	2.1124	4.6034	4.9675	2.5872		2.4603	2.5872
H11	2.0983	3.2604	3.9138	3.4713	2.1242	1.0859	5.1329	4.1478	4.1345	2.4603		4.1345
H12	3.6852	3.2768	2.1341	1.1001	2.1451	3.2078	2.7039	4.1749	1.7357	2.5872	4.1345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.054	N1	C2	H8	118.825
N1	C6	C5	124.210	N1	C6	H11	114.248
C2	N1	C6	119.260	C2	C3	C4	115.705
C2	C3	O7	121.476	C3	C2	H8	116.122
C3	C4	C5	114.705	C3	C4	H9	107.915
C3	C4	H12	107.915	C4	C3	O7	122.819
C4	C5	C6	121.066	C4	C5	H10	118.657
C5	C4	H9	110.776	C5	C4	H12	110.776
C5	C6	H11	121.542	C6	C5	H10	120.277
H9	C4	H12	104.170

All results from a given calculation for C₅H₅NO (3(4H)-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	-0.398
2	C	-0.401
3	C	0.852
4	C	-0.011
5	C	-0.307
6	C	-0.234
7	O	-0.862
8	H	0.453
9	H	0.158
10	H	0.081
11	H	0.511
12	H	0.158

	x	y	z	Total
	-2.216	-2.061	0.000	3.026
CHELPG
AIM
ESP

	x	y	z
x	11.828	0.678	0.000
y	0.678	13.460	0.000
z	0.000	0.000	6.623

<r²>	180.031
(<r²>)^1/2	13.418

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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