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	hartrees
Energy at 0K	-323.368256
Energy at 298.15K	-323.374299
HF Energy	-323.368256
Nuclear repulsion energy	268.662173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3098	11.07
2	A'	3091	3066	21.11
3	A'	3045	3020	40.86
4	A'	2954	2930	4.53
5	A'	1680	1666	160.70
6	A'	1639	1625	15.32
7	A'	1557	1545	12.53
8	A'	1400	1389	13.57
9	A'	1392	1381	4.45
10	A'	1364	1353	5.58
11	A'	1293	1283	7.05
12	A'	1213	1203	16.71
13	A'	1124	1115	15.89
14	A'	978	970	21.30
15	A'	952	944	3.79
16	A'	896	888	9.73
17	A'	730	724	9.94
18	A'	542	537	7.35
19	A'	500	496	8.66
20	A'	427	424	12.60
21	A"	2974	2950	2.77
22	A"	1210	1200	3.08
23	A"	990	982	0.10
24	A"	968	961	1.05
25	A"	894	887	1.50
26	A"	764	758	25.63
27	A"	524	520	0.24
28	A"	446	442	2.71
29	A"	254	252	2.70
30	A"	53	53	11.39

Atom	x (Å)	y (Å)	z (Å)
N1	-1.164	-1.256	0.000
C2	-1.277	0.205	0.000
C3	0.000	1.080	0.000
C4	1.292	0.334	0.000
C5	1.290	-1.025	0.000
C6	0.011	-1.780	0.000
O7	-0.060	2.308	0.000
H8	-1.888	0.495	0.874
H9	2.207	0.933	0.000
H10	2.220	-1.603	0.000
H11	0.083	-2.879	0.000
H12	-1.888	0.495	-0.874

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4652	2.6096	2.9253	2.4642	1.2864	3.7306	2.0861	4.0189	3.4022	2.0470	2.0861
C2	1.4652		1.5477	2.5718	2.8460	2.3664	2.4294	1.1054	3.5587	3.9372	3.3706	1.1054
C3	2.6096	1.5477		1.4918	2.4688	2.8605	1.2292	2.1616	2.2117	3.4830	3.9598	2.1616
C4	2.9253	2.5718	1.4918		1.3592	2.4724	2.3922	3.3019	1.0936	2.1485	3.4327	3.3019
C5	2.4642	2.8460	2.4688	1.3592		1.4853	3.5958	3.6293	2.1625	1.0959	2.2116	3.6293
C6	1.2864	2.3664	2.8605	2.4724	1.4853		4.0889	3.0895	3.4909	2.2169	1.1008	3.0895
O7	3.7306	2.4294	1.2292	2.3922	3.5958	4.0889		2.7195	2.6509	4.5274	5.1887	2.7195
H8	2.0861	1.1054	2.1616	3.3019	3.6293	3.0895	2.7195		4.2101	4.6954	4.0038	1.7485
H9	4.0189	3.5587	2.2117	1.0936	2.1625	3.4909	2.6509	4.2101		2.5366	4.3636	4.2101
H10	3.4022	3.9372	3.4830	2.1485	1.0959	2.2169	4.5274	4.6954	2.5366		2.4889	4.6954
H11	2.0470	3.3706	3.9598	3.4327	2.2116	1.1008	5.1887	4.0038	4.3636	2.4889		4.0038
H12	2.0861	1.1054	2.1616	3.3019	3.6293	3.0895	2.7195	1.7485	4.2101	4.6954	4.0038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.003	N1	C2	H8	107.668
N1	C2	H12	107.668	N1	C6	C5	125.360
N1	C6	H11	117.860	C2	N1	C6	118.495
C2	C3	C4	115.573	C2	C3	O7	121.634
C3	C2	H8	107.963	C3	C2	H12	107.963
C3	C4	C5	119.910	C3	C4	H9	116.776
C4	C3	O7	122.793	C4	C5	C6	120.659
C4	C5	H10	121.748	C5	C4	H9	123.314
C5	C6	H11	116.780	C6	C5	H10	117.592
H8	C2	H12	104.542

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

using model chemistry: BLYP/6-31G*

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	-0.329
2	C	-0.242
3	C	0.408
4	C	-0.110
5	C	-0.095
6	C	0.060
7	O	-0.450
8	H	0.186
9	H	0.133
10	H	0.126
11	H	0.127
12	H	0.186

	x	y	z	Total
	1.630	-2.147	0.000	2.695
CHELPG
AIM
ESP

	x	y	z
x	9.768	-0.535	0.000
y	-0.535	11.747	0.000
z	0.000	0.000	4.239

<r²>	182.397
(<r²>)^1/2	13.505

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

using model chemistry: BLYP/6-31G*

States and conformations

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