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	hartrees
Energy at 0K	-321.544665
Energy at 298.15K	-321.551103
HF Energy	-321.544665
Nuclear repulsion energy	270.923674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3094	1.21
2	A'	3221	3051	3.24
3	A'	3098	2934	24.88
4	A'	3059	2898	0.04
5	A'	1802	1707	193.80
6	A'	1737	1646	37.86
7	A'	1688	1599	71.34
8	A'	1486	1407	33.28
9	A'	1450	1373	12.48
10	A'	1432	1357	6.98
11	A'	1377	1304	26.75
12	A'	1253	1187	26.82
13	A'	1148	1087	65.12
14	A'	1013	959	3.68
15	A'	952	902	22.54
16	A'	884	837	8.93
17	A'	767	726	8.89
18	A'	604	573	0.26
19	A'	551	521	1.40
20	A'	467	442	3.00
21	A"	3085	2922	0.17
22	A"	1267	1200	0.03
23	A"	1100	1042	0.39
24	A"	1034	979	16.37
25	A"	910	862	38.13
26	A"	840	796	16.06
27	A"	641	607	11.08
28	A"	386	365	1.93
29	A"	321	304	2.85
30	A"	82	78	0.27

Atom	x (Å)	y (Å)	z (Å)
N1	-1.263	0.383	0.000
C2	0.000	1.095	0.000
C3	1.248	0.292	0.000
C4	1.233	-1.042	0.000
C5	-0.060	-1.808	0.000
C6	-1.266	-0.897	0.000
O7	0.006	2.319	0.000
H8	2.168	0.862	0.000
H9	2.155	-1.614	0.000
H10	-0.114	-2.467	0.879
H11	-2.234	-1.397	0.000
H12	-0.114	-2.467	-0.879

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4503	2.5131	2.8741	2.4995	1.2799	2.3154	3.4643	3.9587	3.1963	2.0276	3.1963
C2	1.4503		1.4846	2.4673	2.9036	2.3604	1.2239	2.1801	3.4617	3.6708	3.3470	3.6708
C3	2.5131	1.4846		1.3337	2.4733	2.7807	2.3778	1.0822	2.1101	3.1995	3.8699	3.1995
C4	2.8741	2.4673	1.3337		1.5021	2.5026	3.5780	2.1216	1.0852	2.1485	3.4845	2.1485
C5	2.4995	2.9036	2.4733	1.5021		1.5112	4.1274	3.4771	2.2232	1.1004	2.2124	1.1004
C6	1.2799	2.3604	2.7807	2.5026	1.5112		3.4586	3.8579	3.4950	2.1365	1.0897	2.1365
O7	2.3154	1.2239	2.3778	3.5780	4.1274	3.4586		2.6065	4.4817	4.8676	4.3394	4.8676
H8	3.4643	2.1801	1.0822	2.1216	3.4771	3.8579	2.6065		2.4762	4.1306	4.9476	4.1306
H9	3.9587	3.4617	2.1101	1.0852	2.2232	3.4950	4.4817	2.4762		2.5784	4.3940	2.5784
H10	3.1963	3.6708	3.1995	2.1485	1.1004	2.1365	4.8676	4.1306	2.5784		2.5321	1.7589
H11	2.0276	3.3470	3.8699	3.4845	2.2124	1.0897	4.3394	4.9476	4.3940	2.5321		2.5321
H12	3.1963	3.6708	3.1995	2.1485	1.1004	2.1365	4.8676	4.1306	2.5784	1.7589	2.5321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.802	N1	C2	O7	119.712
N1	C6	C5	126.949	N1	C6	H11	117.440
C2	N1	C6	119.526	C2	C3	C4	122.112
C2	C3	H8	115.386	C3	C2	O7	122.486
C3	C4	C5	121.310	C3	C4	H9	121.128
C4	C3	H8	122.503	C4	C5	C6	112.300
C4	C5	H10	110.337	C4	C5	H12	110.337
C5	C4	H9	117.561	C5	C6	H11	115.611
C6	C5	H10	108.773	C6	C5	H12	108.773
H10	C5	H12	106.112

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

using model chemistry: M06-2X/3-21G*

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	-0.516
2	C	0.575
3	C	-0.264
4	C	-0.150
5	C	-0.547
6	C	0.118
7	O	-0.445
8	H	0.241
9	H	0.233
10	H	0.259
11	H	0.237
12	H	0.259

	x	y	z	Total
	1.706	-5.336	0.000	5.602
CHELPG
AIM
ESP

	x	y	z
x	7.145	0.478	0.000
y	0.478	11.756	0.000
z	0.000	0.000	3.475

<r²>	180.969
(<r²>)^1/2	13.452

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

using model chemistry: M06-2X/3-21G*

States and conformations

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