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	hartrees
Energy at 0K	-323.496227
Energy at 298.15K	-323.502638
HF Energy	-323.496227
Nuclear repulsion energy	271.626569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3084	6.15
2	A'	3152	3041	10.63
3	A'	3117	3008	23.94
4	A'	2998	2893	8.33
5	A'	1768	1706	218.70
6	A'	1710	1650	11.87
7	A'	1677	1619	13.90
8	A'	1422	1372	15.07
9	A'	1413	1364	10.53
10	A'	1370	1322	2.62
11	A'	1344	1297	3.96
12	A'	1275	1230	11.02
13	A'	1161	1120	2.46
14	A'	1019	983	6.82
15	A'	969	935	19.63
16	A'	885	854	6.76
17	A'	764	737	5.79
18	A'	571	551	5.31
19	A'	519	500	7.64
20	A'	440	424	19.35
21	A"	3008	2903	4.44
22	A"	1241	1197	0.14
23	A"	1038	1001	0.67
24	A"	1003	968	15.51
25	A"	947	914	0.15
26	A"	822	793	17.16
27	A"	595	574	7.00
28	A"	377	364	11.20
29	A"	326	315	8.68
30	A"	122	118	0.53

Atom	x (Å)	y (Å)	z (Å)
N1	-1.277	-1.035	0.000
C2	-1.234	0.237	0.000
C3	0.000	1.090	0.000
C4	1.267	0.351	0.000
C5	1.248	-0.988	0.000
C6	-0.026	-1.767	0.000
O7	-0.086	2.305	0.000
H8	-2.173	0.795	0.000
H9	2.184	0.930	0.000
H10	2.173	-1.563	0.000
H11	-0.046	-2.449	0.865
H12	-0.046	-2.449	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2733	2.4797	2.8970	2.5256	1.4491	3.5464	2.0382	3.9802	3.4893	2.0642	2.0642
C2	1.2733		1.5006	2.5041	2.7689	2.3405	2.3654	1.0921	3.4883	3.8532	3.0619	3.0619
C3	2.4797	1.5006		1.4672	2.4248	2.8577	1.2177	2.1933	2.1902	3.4292	3.6435	3.6435
C4	2.8970	2.5041	1.4672		1.3392	2.4815	2.3770	3.4690	1.0849	2.1169	3.2107	3.2107
C5	2.5256	2.7689	2.4248	1.3392		1.4936	3.5534	3.8586	2.1346	1.0881	2.1344	2.1344
C6	1.4491	2.3405	2.8577	2.4815	1.4936		4.0727	3.3431	3.4873	2.2079	1.1013	1.1013
O7	3.5464	2.3654	1.2177	2.3770	3.5534	4.0727		2.5764	2.6541	4.4790	4.8320	4.8320
H8	2.0382	1.0921	2.1933	3.4690	3.8586	3.3431	2.5764		4.3597	4.9442	3.9745	3.9745
H9	3.9802	3.4883	2.1902	1.0849	2.1346	3.4873	2.6541	4.3597		2.4931	4.1399	4.1399
H10	3.4893	3.8532	3.4292	2.1169	1.0881	2.2079	4.4790	4.9442	2.4931		2.5403	2.5403
H11	2.0642	3.0619	3.6435	3.2107	2.1344	1.1013	4.8320	3.9745	4.1399	2.5403		1.7297
H12	2.0642	3.0619	3.6435	3.2107	2.1344	1.1013	4.8320	3.9745	4.1399	2.5403	1.7297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.550	N1	C2	H8	118.813
N1	C6	C5	118.237	N1	C6	H11	107.280
N1	C6	H12	107.280	C2	N1	C6	118.430
C2	C3	C4	115.079	C2	C3	O7	120.605
C3	N1	H8	57.086	C3	C4	C5	119.473
C3	C4	H9	117.442	C4	C3	O7	124.317
C4	C5	C6	122.231	C4	C5	H10	121.073
C5	C4	H9	123.085	C5	C6	H11	109.758
C5	C6	H12	109.758	C6	C5	H10	116.696
H11	C6	H12	103.495

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

using model chemistry: B3LYP/6-31G(2df,p)

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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