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	hartrees
Energy at 0K	-57.020816
Energy at 298.15K	-57.026946
Nuclear repulsion energy	138.200115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3081	32.94
2	A'	3195	3058	1.39
3	A'	3167	3031	18.15
4	A'	3066	2935	2.76
5	A'	1798	1721	228.25
6	A'	1708	1635	18.71
7	A'	1634	1564	10.01
8	A'	1414	1354	0.16
9	A'	1395	1335	30.63
10	A'	1355	1297	4.47
11	A'	1342	1284	7.13
12	A'	1248	1195	8.36
13	A'	1209	1157	1.18
14	A'	1030	986	16.91
15	A'	968	926	3.07
16	A'	932	892	3.81
17	A'	752	720	11.90
18	A'	568	543	3.52
19	A'	486	465	16.37
20	A'	427	409	12.54
21	A"	3108	2975	2.20
22	A"	1172	1122	5.92
23	A"	1001	959	3.14
24	A"	983	941	0.91
25	A"	857	820	0.33
26	A"	773	740	42.36
27	A"	540	517	11.70
28	A"	430	412	15.85
29	A"	268	256	0.94
30	A"	65	62	6.46

Atom	x (Å)	y (Å)	z (Å)
N1	1.328	-1.046	0.000
C2	1.269	0.247	0.000
C3	0.000	1.067	0.000
C4	-1.309	0.281	0.000
C5	-1.128	-1.214	0.000
C6	0.121	-1.774	0.000
O7	0.043	2.296	0.000
H8	2.206	0.823	0.000
H9	-1.900	0.605	0.876
H10	-2.014	-1.854	0.000
H11	0.250	-2.861	0.000
H12	-1.900	0.605	-0.876

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2950	2.4964	2.9528	2.4620	1.4101	3.5807	2.0652	3.7306	3.4392	2.1111	3.7306
C2	1.2950		1.5108	2.5785	2.8073	2.3250	2.3872	1.0998	3.3073	3.8984	3.2713	3.3073
C3	2.4964	1.5108		1.5274	2.5452	2.8443	1.2292	2.2193	2.1428	3.5488	3.9367	2.1428
C4	2.9528	2.5785	1.5274		1.5061	2.5039	2.4267	3.5568	1.1049	2.2486	3.5080	1.1049
C5	2.4620	2.8073	2.5452	1.5061		1.3686	3.7002	3.9071	2.1616	1.0935	2.1477	2.1616
C6	1.4101	2.3250	2.8443	2.5039	1.3686		4.0709	3.3309	3.2423	2.1368	1.0946	3.2423
O7	3.5807	2.3872	1.2292	2.4267	3.7002	4.0709		2.6165	2.7207	4.6321	5.1613	2.7207
H8	2.0652	1.0998	2.2193	3.5568	3.9071	3.3309	2.6165		4.2041	4.9980	4.1714	4.2041
H9	3.7306	3.3073	2.1428	1.1049	2.1616	3.2423	2.7207	4.2041		2.6129	4.1721	1.7511
H10	3.4392	3.8984	3.5488	2.2486	1.0935	2.1368	4.6321	4.9980	2.6129		2.4786	2.6129
H11	2.1111	3.2713	3.9367	3.5080	2.1477	1.0946	5.1613	4.1714	4.1721	2.4786		4.1721
H12	3.7306	3.3073	2.1428	1.1049	2.1616	3.2423	2.7207	4.2041	1.7511	2.6129	4.1721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.505	N1	C2	H8	118.945
N1	C6	C5	124.751	N1	C6	H11	114.295
C2	N1	C6	118.456	C2	C3	C4	116.137
C2	C3	O7	120.864	C3	C2	H8	115.550
C3	C4	C5	114.072	C3	C4	H9	107.906
C3	C4	H12	107.906	C4	C3	O7	122.999
C4	C5	C6	121.080	C4	C5	H10	118.906
C5	C4	H9	110.829	C5	C4	H12	110.829
C5	C6	H11	120.954	C6	C5	H10	120.014
H9	C4	H12	104.827

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

using model chemistry: B1B95/CEP-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	0.419
2	C	-0.630
3	C	-0.063
4	C	-0.225
5	C	-0.083
6	C	-0.512
7	O	-0.042
8	H	0.240
9	H	0.174
10	H	0.300
11	H	0.249
12	H	0.174

	x	y	z	Total
	-2.384	-1.918	0.000	3.060
CHELPG
AIM
ESP

	x	y	z
x	9.874	0.524	0.000
y	0.524	11.278	0.000
z	0.000	0.000	4.742

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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