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	hartrees
Energy at 0K	-323.385184
Energy at 298.15K	-323.391442
HF Energy	-323.385184
Nuclear repulsion energy	271.147394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3093	9.57
2	A'	3088	3045	17.41
3	A'	3051	3008	32.11
4	A'	2942	2901	8.49
5	A'	1678	1654	218.80
6	A'	1640	1617	12.43
7	A'	1618	1595	14.57
8	A'	1388	1369	7.95
9	A'	1383	1364	22.29
10	A'	1333	1315	2.20
11	A'	1313	1295	4.15
12	A'	1247	1230	10.20
13	A'	1140	1124	3.13
14	A'	994	980	6.73
15	A'	951	938	19.39
16	A'	864	852	7.94
17	A'	748	738	6.53
18	A'	561	553	6.49
19	A'	512	505	7.90
20	A'	434	428	16.89
21	A"	2950	2908	3.86
22	A"	1212	1196	0.15
23	A"	1003	989	1.00
24	A"	965	952	17.92
25	A"	912	899	0.10
26	A"	791	780	18.50
27	A"	567	559	10.84
28	A"	357	352	9.63
29	A"	308	304	9.53
30	A"	102	100	0.53

Atom	x (Å)	y (Å)	z (Å)
N1	-1.280	-1.039	0.000
C2	-1.234	0.239	0.000
C3	0.000	1.090	0.000
C4	1.265	0.351	0.000
C5	1.248	-0.994	0.000
C6	-0.025	-1.768	0.000
O7	-0.082	2.314	0.000
H8	-2.177	0.794	0.000
H9	2.186	0.927	0.000
H10	2.175	-1.567	0.000
H11	-0.046	-2.451	0.865
H12	-0.046	-2.451	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2789	2.4838	2.8995	2.5278	1.4508	3.5608	2.0408	3.9844	3.4942	2.0644	2.0644
C2	1.2789		1.4991	2.5020	2.7714	2.3430	2.3737	1.0936	3.4888	3.8576	3.0651	3.0651
C3	2.4838	1.4991		1.4652	2.4284	2.8576	1.2273	2.1968	2.1920	3.4329	3.6449	3.6449
C4	2.8995	2.5020	1.4652		1.3444	2.4804	2.3813	3.4704	1.0862	2.1220	3.2120	3.2120
C5	2.5278	2.7714	2.4284	1.3444		1.4898	3.5652	3.8630	2.1374	1.0896	2.1323	2.1323
C6	1.4508	2.3430	2.8576	2.4804	1.4898		4.0824	3.3454	3.4857	2.2088	1.1024	1.1024
O7	3.5608	2.3737	1.2273	2.3813	3.5652	4.0824		2.5884	2.6587	4.4893	4.8431	4.8431
H8	2.0408	1.0936	2.1968	3.4704	3.8630	3.3454	2.5884		4.3648	4.9504	3.9767	3.9767
H9	3.9844	3.4888	2.1920	1.0862	2.1374	3.4857	2.6587	4.3648		2.4936	4.1402	4.1402
H10	3.4942	3.8576	3.4329	2.1220	1.0896	2.2088	4.4893	4.9504	2.4936		2.5423	2.5423
H11	2.0644	3.0651	3.6449	3.2120	2.1323	1.1024	4.8431	3.9767	4.1402	2.5423		1.7299
H12	2.0644	3.0651	3.6449	3.2120	2.1323	1.1024	4.8431	3.9767	4.1402	2.5423	1.7299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.591	N1	C2	H8	118.359
N1	C6	C5	118.559	N1	C6	H11	107.033
N1	C6	H12	107.033	C2	N1	C6	118.017
C2	C3	C4	115.306	C2	C3	O7	120.631
C3	N1	H8	57.090	C3	C4	C5	119.439
C3	C4	H9	117.737	C4	C3	O7	124.062
C4	C5	C6	122.088	C4	C5	H10	120.936
C5	C4	H9	122.824	C5	C6	H11	109.709
C5	C6	H12	109.709	C6	C5	H10	116.976
H11	C6	H12	103.760

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

using model chemistry: B97D3/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	-0.150
2	C	-0.070
3	C	0.189
4	C	-0.132
5	C	-0.101
6	C	-0.003
7	O	-0.280
8	H	0.116
9	H	0.116
10	H	0.117
11	H	0.099
12	H	0.099

	x	y	z	Total
	1.869	-3.212	0.000	3.716
CHELPG
AIM
ESP

	x	y	z
x	9.766	-0.708	0.000
y	-0.708	13.813	0.000
z	0.000	0.000	5.540

<r²>	180.431
(<r²>)^1/2	13.432

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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