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	hartrees
Energy at 0K	-323.449180
Energy at 298.15K	-323.455607
Nuclear repulsion energy	273.531951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3079	4.56
2	A'	3173	3037	9.64
3	A'	3135	3001	21.60
4	A'	3026	2896	4.94
5	A'	1788	1712	257.16
6	A'	1736	1662	22.11
7	A'	1700	1627	12.87
8	A'	1432	1370	7.50
9	A'	1417	1357	27.39
10	A'	1381	1322	3.49
11	A'	1348	1290	4.11
12	A'	1293	1238	10.09
13	A'	1164	1114	2.60
14	A'	1038	993	10.84
15	A'	976	934	17.13
16	A'	905	866	7.10
17	A'	779	745	6.61
18	A'	570	545	4.79
19	A'	517	495	7.95
20	A'	438	420	20.54
21	A"	3039	2908	2.06
22	A"	1246	1192	0.18
23	A"	1044	999	0.94
24	A"	998	955	20.65
25	A"	941	901	0.43
26	A"	819	784	21.55
27	A"	587	562	9.96
28	A"	375	359	11.32
29	A"	325	311	9.64
30	A"	114	109	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	-1.265	-1.028	0.000
C2	-1.227	0.236	0.000
C3	0.000	1.080	0.000
C4	1.260	0.349	0.000
C5	1.237	-0.982	0.000
C6	-0.026	-1.753	0.000
O7	-0.086	2.290	0.000
H8	-2.163	0.789	0.000
H9	2.175	0.922	0.000
H10	2.158	-1.552	0.000
H11	-0.045	-2.431	0.860
H12	-0.045	-2.431	-0.860

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2651	2.4590	2.8757	2.5025	1.4351	3.5214	2.0273	3.9544	3.4630	2.0479	2.0479
C2	1.2651		1.4894	2.4891	2.7489	2.3233	2.3494	1.0871	3.4706	3.8287	3.0413	3.0413
C3	2.4590	1.4894		1.4566	2.4053	2.8331	1.2125	2.1824	2.1810	3.4044	3.6155	3.6155
C4	2.8757	2.4891	1.4566		1.3314	2.4635	2.3617	3.4507	1.0801	2.1030	3.1891	3.1891
C5	2.5025	2.7489	2.4053	1.3314		1.4795	3.5295	3.8339	2.1227	1.0832	2.1173	2.1173
C6	1.4351	2.3233	2.8331	2.4635	1.4795		4.0429	3.3207	3.4638	2.1933	1.0953	1.0953
O7	3.5214	2.3494	1.2125	2.3617	3.5295	4.0429		2.5624	2.6428	4.4496	4.7987	4.7987
H8	2.0273	1.0871	2.1824	3.4507	3.8339	3.3207	2.5624		4.3402	4.9148	3.9488	3.9488
H9	3.9544	3.4706	2.1810	1.0801	2.1227	3.4638	2.6428	4.3402		2.4743	4.1125	4.1125
H10	3.4630	3.8287	3.4044	2.1030	1.0832	2.1933	4.4496	4.9148	2.4743		2.5233	2.5233
H11	2.0479	3.0413	3.6155	3.1891	2.1173	1.0953	4.7987	3.9488	4.1125	2.5233		1.7192
H12	2.0479	3.0413	3.6155	3.1891	2.1173	1.0953	4.7987	3.9488	4.1125	2.5233	1.7192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.248	N1	C2	H8	118.860
N1	C6	C5	118.315	N1	C6	H11	107.298
N1	C6	H12	107.298	C2	N1	C6	118.593
C2	C3	C4	115.322	C2	C3	O7	120.466
C3	N1	H8	57.249	C3	C4	C5	119.181
C3	C4	H9	117.818	C4	C3	O7	124.212
C4	C5	C6	122.341	C4	C5	H10	120.790
C5	C4	H9	123.001	C5	C6	H11	109.733
C5	C6	H12	109.733	C6	C5	H10	116.869
H11	C6	H12	103.407

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

using model chemistry: B1B95/cc-pVTZ

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	-0.167
2	C	-0.098
3	C	0.207
4	C	-0.159
5	C	-0.157
6	C	-0.051
7	O	-0.293
8	H	0.152
9	H	0.153
10	H	0.154
11	H	0.130
12	H	0.130

	x	y	z	Total
	1.887	-3.207	0.000	3.721
CHELPG
AIM
ESP

	x	y	z
x	9.146	-0.667	0.000
y	-0.667	13.308	0.000
z	0.000	0.000	5.423

<r²>	177.583
(<r²>)^1/2	13.326

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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