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	hartrees
Energy at 0K	-323.140709
Energy at 298.15K	-323.146936
HF Energy	-322.818104
Nuclear repulsion energy	270.975507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3077	5.84
2	A'	3216	3052	11.95
3	A'	3173	3012	33.80
4	A'	3075	2918	3.67
5	A'	1760	1671	151.66
6	A'	1709	1623	24.96
7	A'	1643	1559	13.28
8	A'	1462	1387	15.57
9	A'	1449	1375	11.49
10	A'	1417	1345	3.48
11	A'	1355	1286	10.71
12	A'	1279	1214	17.02
13	A'	1172	1112	10.95
14	A'	1032	980	24.96
15	A'	986	936	5.93
16	A'	945	897	8.37
17	A'	765	726	10.86
18	A'	561	532	5.81
19	A'	518	492	8.90
20	A'	443	421	16.47
21	A"	3107	2949	1.55
22	A"	1260	1196	3.63
23	A"	1013	961	0.04
24	A"	1006	955	1.19
25	A"	930	883	1.48
26	A"	789	749	35.45
27	A"	539	512	0.07
28	A"	464	440	3.01
29	A"	257	244	2.26
30	A"	59	56	11.90

Atom	x (Å)	y (Å)	z (Å)
N1	-1.158	-1.243	0.000
C2	-1.267	0.207	0.000
C3	0.000	1.067	0.000
C4	1.285	0.331	0.000
C5	1.281	-1.017	0.000
C6	0.009	-1.765	0.000
O7	-0.060	2.286	0.000
H8	-1.869	0.496	0.870
H9	2.193	0.926	0.000
H10	2.205	-1.590	0.000
H11	0.077	-2.855	0.000
H12	-1.869	0.496	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4543	2.5837	2.9061	2.4495	1.2782	3.6960	2.0707	3.9917	3.3809	2.0302	2.0707
C2	1.4543		1.5313	2.5553	2.8273	2.3494	2.4041	1.0965	3.5343	3.9100	3.3439	1.0965
C3	2.5837	1.5313		1.4807	2.4463	2.8323	1.2209	2.1387	2.1977	3.4529	3.9223	2.1387
C4	2.9061	2.5553	1.4807		1.3483	2.4545	2.3731	3.2756	1.0856	2.1303	3.4074	3.2756
C5	2.4495	2.8273	2.4463	1.3483		1.4762	3.5653	3.6013	2.1465	1.0872	2.1973	3.6013
C6	1.2782	2.3494	2.8323	2.4545	1.4762		4.0522	3.0655	3.4663	2.2034	1.0915	3.0655
O7	3.6960	2.4041	1.2209	2.3731	3.5653	4.0522		2.6891	2.6320	4.4897	5.1428	2.6891
H8	2.0707	1.0965	2.1387	3.2756	3.6013	3.0655	2.6891		4.1761	4.6591	3.9713	1.7400
H9	3.9917	3.5343	2.1977	1.0856	2.1465	3.4663	2.6320	4.1761		2.5162	4.3329	4.1761
H10	3.3809	3.9100	3.4529	2.1303	1.0872	2.2034	4.4897	4.6591	2.5162		2.4759	4.6591
H11	2.0302	3.3439	3.9223	3.4074	2.1973	1.0915	5.1428	3.9713	4.3329	2.4759		3.9713
H12	2.0707	1.0965	2.1387	3.2756	3.6013	3.0655	2.6891	1.7400	4.1761	4.6591	3.9713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.834	N1	C2	H8	107.714
N1	C2	H12	107.714	N1	C6	C5	125.416
N1	C6	H11	117.688	C2	N1	C6	118.440
C2	C3	C4	116.060	C2	C3	O7	121.328
C3	C2	H8	107.810	C3	C2	H12	107.810
C3	C4	C5	119.631	C3	C4	H9	116.985
C4	C3	O7	122.612	C4	C5	C6	120.619
C4	C5	H10	121.646	C5	C4	H9	123.385
C5	C6	H11	116.896	C6	C5	H10	117.735
H8	C2	H12	105.022

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

using model chemistry: B2PLYP/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	-0.408
2	C	-0.241
3	C	0.448
4	C	-0.174
5	C	-0.171
6	C	0.063
7	O	-0.515
8	H	0.216
9	H	0.197
10	H	0.190
11	H	0.178
12	H	0.216

	x	y	z
x	9.104	-0.556	0.000
y	-0.556	11.152	0.000
z	0.000	0.000	4.142

<r²>	179.828
(<r²>)^1/2	13.410

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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