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	hartrees
Energy at 0K	-321.732653
Energy at 298.15K	-321.738795
Nuclear repulsion energy	273.929721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3086	2.06
2	A'	3100	3050	4.08
3	A'	2999	2951	29.74
4	A'	2931	2884	0.52
5	A'	1776	1747	188.10
6	A'	1705	1677	109.07
7	A'	1656	1630	35.58
8	A'	1375	1353	22.27
9	A'	1367	1345	34.93
10	A'	1325	1304	33.43
11	A'	1320	1298	19.64
12	A'	1199	1180	48.75
13	A'	1095	1078	13.43
14	A'	981	965	4.22
15	A'	932	918	17.23
16	A'	901	886	9.55
17	A'	794	781	4.91
18	A'	579	570	0.46
19	A'	536	527	1.92
20	A'	454	447	2.35
21	A"	2950	2903	0.00
22	A"	1129	1111	0.01
23	A"	995	979	0.28
24	A"	958	943	8.45
25	A"	857	843	20.67
26	A"	762	750	7.91
27	A"	578	569	7.18
28	A"	359	353	0.86
29	A"	297	292	4.71
30	A"	44	43	0.04

Atom	x (Å)	y (Å)	z (Å)
N1	-1.243	0.399	0.000
C2	0.000	1.076	0.000
C3	1.231	0.286	0.000
C4	1.213	-1.050	0.000
C5	-0.069	-1.773	0.000
C6	-1.248	-0.876	0.000
O7	0.020	2.288	0.000
H8	2.159	0.865	0.000
H9	2.141	-1.633	0.000
H10	-0.146	-2.465	0.867
H11	-2.234	-1.375	0.000
H12	-0.146	-2.465	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4148	2.4761	2.8516	2.4689	1.2754	2.2720	3.4335	3.9477	3.1870	2.0327	3.1870
C2	1.4148		1.4625	2.4476	2.8491	2.3162	1.2126	2.1692	3.4531	3.6475	3.3163	3.6475
C3	2.4761	1.4625		1.3361	2.4342	2.7369	2.3399	1.0944	2.1241	3.1950	3.8424	3.1950
C4	2.8516	2.4476	1.3361		1.4713	2.4665	3.5450	2.1366	1.0964	2.1437	3.4623	2.1437
C5	2.4689	2.8491	2.4342	1.4713		1.4809	4.0616	3.4529	2.2148	1.1115	2.2015	1.1115
C6	1.2754	2.3162	2.7369	2.4665	1.4809		3.4085	3.8257	3.4725	2.1187	1.1058	2.1187
O7	2.2720	1.2126	2.3399	3.5450	4.0616	3.4085		2.5688	4.4583	4.8337	4.3013	4.8337
H8	3.4335	2.1692	1.0944	2.1366	3.4529	3.8257	2.5688		2.4987	4.1411	4.9315	4.1411
H9	3.9477	3.4531	2.1241	1.0964	2.2148	3.4725	4.4583	2.4987		2.5829	4.3833	2.5829
H10	3.1870	3.6475	3.1950	2.1437	1.1115	2.1187	4.8337	4.1411	2.5829		2.5102	1.7332
H11	2.0327	3.3163	3.8424	3.4623	2.2015	1.1058	4.3013	4.9315	4.3833	2.5102		2.5102
H12	3.1870	3.6475	3.1950	2.1437	1.1115	2.1187	4.8337	4.1411	2.5829	1.7332	2.5102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.752	N1	C2	O7	119.508
N1	C6	C5	127.051	N1	C6	H11	117.048
C2	N1	C6	118.766	C2	C3	C4	121.928
C2	C3	H8	115.318	C3	C2	O7	121.740
C3	C4	C5	120.169	C3	C4	H9	121.352
C4	C3	H8	122.755	C4	C5	C6	113.334
C4	C5	H10	111.438	C4	C5	H12	111.438
C5	C4	H9	118.479	C5	C6	H11	115.900
C6	C5	H10	108.791	C6	C5	H12	108.791
H10	C5	H12	102.457

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	N	-0.158
2	C	0.298
3	C	-0.155
4	C	-0.099
5	C	-0.413
6	C	-0.027
7	O	-0.273
8	H	0.149
9	H	0.147
10	H	0.192
11	H	0.148
12	H	0.192

	x	y	z	Total
	1.406	-5.441	0.000	5.620
CHELPG
AIM
ESP

	x	y	z
x	8.864	0.398	0.000
y	0.398	12.894	0.000
z	0.000	0.000	4.845

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

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

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)