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	hartrees
Energy at 0K	-323.342241
Energy at 298.15K	-323.348553
HF Energy	-323.342241
Nuclear repulsion energy	272.629345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3080	2.87
2	A'	3218	3048	5.94
3	A'	3156	2988	34.21
4	A'	3058	2896	2.07
5	A'	1875	1775	296.37
6	A'	1778	1683	101.15
7	A'	1730	1639	29.70
8	A'	1461	1384	12.42
9	A'	1440	1363	20.85
10	A'	1435	1359	57.99
11	A'	1393	1319	2.64
12	A'	1252	1185	66.09
13	A'	1161	1099	24.50
14	A'	1015	961	2.49
15	A'	964	913	16.31
16	A'	910	862	5.11
17	A'	798	755	7.24
18	A'	594	562	0.46
19	A'	549	520	2.79
20	A'	476	451	3.48
21	A"	3085	2921	2.34
22	A"	1219	1154	0.00
23	A"	1051	996	1.73
24	A"	1012	958	8.00
25	A"	879	832	24.95
26	A"	807	764	19.16
27	A"	609	577	4.20
28	A"	370	350	1.76
29	A"	300	284	3.58
30	A"	62	59	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.257	0.402	0.000
C2	0.000	1.087	0.000
C3	1.252	0.281	0.000
C4	1.225	-1.054	0.000
C5	-0.075	-1.792	0.000
C6	-1.265	-0.871	0.000
O7	0.024	2.293	0.000
H8	2.175	0.852	0.000
H9	2.143	-1.637	0.000
H10	-0.146	-2.457	0.872
H11	-2.243	-1.362	0.000
H12	-0.146	-2.457	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4316	2.5115	2.8766	2.4918	1.2727	2.2839	3.4611	3.9639	3.1887	2.0212	3.1887
C2	1.4316		1.4893	2.4665	2.8804	2.3312	1.2058	2.1879	3.4663	3.6533	3.3217	3.6533
C3	2.5115	1.4893		1.3346	2.4610	2.7676	2.3575	1.0854	2.1148	3.1956	3.8623	3.1956
C4	2.8766	2.4665	1.3346		1.4946	2.4960	3.5555	2.1290	1.0878	2.1471	3.4818	2.1471
C5	2.4918	2.8804	2.4610	1.4946		1.5047	4.0862	3.4714	2.2227	1.0993	2.2108	1.0993
C6	1.2727	2.3312	2.7676	2.4960	1.5047		3.4162	3.8469	3.4923	2.1280	1.0952	2.1280
O7	2.2839	1.2058	2.3575	3.5555	4.0862	3.4162		2.5897	4.4651	4.8326	4.3012	4.8326
H8	3.4611	2.1879	1.0854	2.1290	3.4714	3.8469	2.5897		2.4891	4.1348	4.9421	4.1348
H9	3.9639	3.4663	2.1148	1.0878	2.2227	3.4923	4.4651	2.4891		2.5828	4.3946	2.5828
H10	3.1887	3.6533	3.1956	2.1471	1.0993	2.1280	4.8326	4.1348	2.5828		2.5217	1.7446
H11	2.0212	3.3217	3.8623	3.4818	2.2108	1.0952	4.3012	4.9421	4.3946	2.5217		2.5217
H12	3.1887	3.6533	3.1956	2.1471	1.0993	2.1280	4.8326	4.1348	2.5828	1.7446	2.5217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.584	N1	C2	O7	119.744
N1	C6	C5	127.385	N1	C6	H11	117.012
C2	N1	C6	118.979	C2	C3	C4	121.626
C2	C3	H8	115.477	C3	C2	O7	121.672
C3	C4	C5	120.779	C3	C4	H9	121.290
C4	C3	H8	122.897	C4	C5	C6	112.647
C4	C5	H10	110.815	C4	C5	H12	110.815
C5	C4	H9	117.931	C5	C6	H11	115.603
C6	C5	H10	108.608	C6	C5	H12	108.608
H10	C5	H12	105.031

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

using model chemistry: M06-2X/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	-0.411
2	C	0.534
3	C	-0.179
4	C	-0.137
5	C	-0.413
6	C	0.070
7	O	-0.447
8	H	0.191
9	H	0.186
10	H	0.212
11	H	0.183
12	H	0.212

	x	y	z	Total
	1.486	-5.430	0.000	5.630
CHELPG
AIM
ESP

	x	y	z
x	7.908	0.435	0.000
y	0.435	12.318	0.000
z	0.000	0.000	4.211

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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