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	hartrees
Energy at 0K	-321.716901
Energy at 298.15K	-321.723166
Nuclear repulsion energy	272.172857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3097	1.65
2	A'	3085	3051	6.60
3	A'	3038	3004	16.84
4	A'	2923	2891	0.96
5	A'	1749	1730	194.89
6	A'	1692	1673	9.15
7	A'	1660	1642	11.57
8	A'	1386	1371	8.20
9	A'	1316	1302	10.47
10	A'	1295	1281	22.14
11	A'	1278	1264	17.04
12	A'	1229	1215	2.95
13	A'	1100	1088	0.42
14	A'	1020	1009	17.31
15	A'	952	941	16.17
16	A'	900	891	10.02
17	A'	779	771	3.93
18	A'	561	555	5.04
19	A'	510	505	8.32
20	A'	423	418	17.55
21	A"	2936	2904	0.00
22	A"	1164	1151	0.07
23	A"	984	974	0.05
24	A"	953	943	16.68
25	A"	890	880	0.50
26	A"	793	784	16.25
27	A"	553	547	13.96
28	A"	362	358	10.78
29	A"	315	312	9.45
30	A"	117	116	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	-1.267	-1.040	0.000
C2	-1.220	0.240	0.000
C3	0.000	1.084	0.000
C4	1.258	0.351	0.000
C5	1.237	-0.996	0.000
C6	-0.030	-1.751	0.000
O7	-0.085	2.307	0.000
H8	-2.174	0.810	0.000
H9	2.189	0.940	0.000
H10	2.176	-1.578	0.000
H11	-0.051	-2.461	0.865
H12	-0.051	-2.461	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2807	2.4729	2.8822	2.5041	1.4264	3.5494	2.0598	3.9828	3.4850	2.0605	2.0605
C2	1.2807		1.4837	2.4804	2.7506	2.3193	2.3583	1.1106	3.4805	3.8526	3.0675	3.0675
C3	2.4729	1.4837		1.4555	2.4198	2.8346	1.2262	2.1912	2.1937	3.4383	3.6488	3.6488
C4	2.8822	2.4804	1.4555		1.3471	2.4647	2.3726	3.4620	1.1021	2.1367	3.2194	3.2194
C5	2.5041	2.7506	2.4198	1.3471		1.4747	3.5578	3.8591	2.1575	1.1052	2.1333	2.1333
C6	1.4264	2.3193	2.8346	2.4647	1.4747		4.0580	3.3391	3.4877	2.2132	1.1192	1.1192
O7	3.5494	2.3583	1.2262	2.3726	3.5578	4.0580		2.5701	2.6535	4.4954	4.8456	4.8456
H8	2.0598	1.1106	2.1912	3.4620	3.8591	3.3391	2.5701		4.3649	4.9623	3.9937	3.9937
H9	3.9828	3.4805	2.1937	1.1021	2.1575	3.4877	2.6535	4.3649		2.5181	4.1627	4.1627
H10	3.4850	3.8526	3.4383	2.1367	1.1052	2.2132	4.4954	4.9623	2.5181		2.5468	2.5468
H11	2.0605	3.0675	3.6488	3.2194	2.1333	1.1192	4.8456	3.9937	4.1627	2.5468		1.7299
H12	2.0605	3.0675	3.6488	3.2194	2.1333	1.1192	4.8456	3.9937	4.1627	2.5468	1.7299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.740	N1	C2	H8	118.765
N1	C6	C5	119.337	N1	C6	H11	107.470
N1	C6	H12	107.470	C2	N1	C6	117.806
C2	C3	C4	115.108	C2	C3	O7	120.673
C3	N1	H8	56.947	C3	C4	C5	119.350
C3	C4	H9	117.460	C4	C3	O7	124.219
C4	C5	C6	121.658	C4	C5	H10	120.903
C5	C4	H9	123.190	C5	C6	H11	109.897
C5	C6	H12	109.897	C6	C5	H10	117.439
H11	C6	H12	101.214

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

using model chemistry: LSDA/cc-pVDZ

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	-0.106
2	C	-0.015
3	C	-0.011
4	C	0.012
5	C	-0.080
6	C	-0.014
7	O	-0.158
8	H	0.061
9	H	0.039
10	H	0.045
11	H	0.114
12	H	0.114

	x	y	z	Total
	1.809	-3.246	0.000	3.716
CHELPG
AIM
ESP

	x	y	z
x	9.145	-0.784	0.000
y	-0.784	13.171	0.000
z	0.000	0.000	4.546

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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