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	hartrees
Energy at 0K	-323.247155
Energy at 298.15K	-323.253526
Nuclear repulsion energy	270.835215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3100	6.96
2	A'	3224	3075	11.77
3	A'	3198	3050	27.14
4	A'	3067	2925	1.67
5	A'	1729	1649	51.04
6	A'	1698	1619	128.74
7	A'	1649	1572	10.71
8	A'	1452	1385	25.82
9	A'	1448	1381	11.47
10	A'	1414	1349	4.93
11	A'	1344	1282	6.24
12	A'	1298	1238	18.25
13	A'	1181	1126	13.17
14	A'	1031	983	20.02
15	A'	994	948	2.46
16	A'	947	903	12.62
17	A'	776	740	8.91
18	A'	567	540	6.51
19	A'	519	495	11.48
20	A'	443	423	16.73
21	A"	3102	2959	0.07
22	A"	1253	1195	4.03
23	A"	1061	1012	0.36
24	A"	1019	972	1.30
25	A"	951	907	2.79
26	A"	805	768	45.54
27	A"	554	528	1.33
28	A"	480	458	2.69
29	A"	275	263	4.46
30	A"	82	78	15.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.155	-1.239	0.000
C2	-1.263	0.217	0.000
C3	0.000	1.052	0.000
C4	1.271	0.328	0.000
C5	1.274	-1.022	0.000
C6	0.020	-1.772	0.000
O7	-0.054	2.296	0.000
H8	-1.871	0.502	0.868
H9	2.178	0.920	0.000
H10	2.202	-1.582	0.000
H11	0.070	-2.857	0.000
H12	-1.871	0.502	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4604	2.5658	2.8873	2.4380	1.2896	3.7023	2.0733	3.9708	3.3745	2.0285	2.0733
C2	1.4604		1.5141	2.5361	2.8234	2.3669	2.4047	1.0974	3.5122	3.9049	3.3503	1.0974
C3	2.5658	1.5141		1.4626	2.4342	2.8241	1.2448	2.1350	2.1821	3.4339	3.9095	2.1350
C4	2.8873	2.5361	1.4626		1.3498	2.4439	2.3723	3.2644	1.0836	2.1253	3.4033	3.2644
C5	2.4380	2.8234	2.4342	1.3498		1.4610	3.5738	3.6012	2.1422	1.0845	2.1945	3.6012
C6	1.2896	2.3669	2.8241	2.4439	1.4610		4.0683	3.0823	3.4501	2.1908	1.0859	3.0823
O7	3.7023	2.4047	1.2448	2.3723	3.5738	4.0683		2.6971	2.6222	4.4869	5.1539	2.6971
H8	2.0733	1.0974	2.1350	3.2644	3.6012	3.0823	2.6971		4.1625	4.6577	3.9750	1.7356
H9	3.9708	3.5122	2.1821	1.0836	2.1422	3.4501	2.6222	4.1625		2.5023	4.3252	4.1625
H10	3.3745	3.9049	3.4339	2.1253	1.0845	2.1908	4.4869	4.6577	2.5023		2.4845	4.6577
H11	2.0285	3.3503	3.9095	3.4033	2.1945	1.0859	5.1539	3.9750	4.3252	2.4845		3.9750
H12	2.0733	1.0974	2.1350	3.2644	3.6012	3.0823	2.6971	1.7356	4.1625	4.6577	3.9750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.204	N1	C2	H8	107.454
N1	C2	H12	107.454	N1	C6	C5	124.725
N1	C6	H11	117.024	C2	N1	C6	118.663
C2	C3	C4	116.842	C2	C3	O7	120.979
C3	C2	H8	108.626	C3	C2	H12	108.626
C3	C4	C5	119.827	C3	C4	H9	117.186
C4	C3	O7	122.179	C4	C5	C6	120.739
C4	C5	H10	121.241	C5	C4	H9	122.986
C5	C6	H11	118.250	C6	C5	H10	118.020
H8	C2	H12	104.518

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

using model chemistry: B1B95/6-31G

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	-0.325
2	C	-0.300
3	C	0.293
4	C	-0.123
5	C	-0.147
6	C	-0.002
7	O	-0.434
8	H	0.240
9	H	0.193
10	H	0.182
11	H	0.182
12	H	0.240

	x	y	z	Total
	1.801	-2.407	0.000	3.006
CHELPG
AIM
ESP

	x	y	z
x	9.023	-0.571	0.000
y	-0.571	11.355	0.000
z	0.000	0.000	3.905

<r²>	180.082
(<r²>)^1/2	13.419

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

using model chemistry: B1B95/6-31G

States and conformations

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