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	hartrees
Energy at 0K	-323.390070
Energy at 298.15K	-323.396427
HF Energy	-323.390070
Nuclear repulsion energy	273.584586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3094	10.54
2	A	3220	3067	4.22
3	A	3159	3008	28.78
4	A	3137	2987	0.50
5	A	3042	2897	0.56
6	A	1844	1756	321.23
7	A	1744	1660	65.94
8	A	1652	1573	146.34
9	A	1451	1382	33.75
10	A	1428	1360	32.42
11	A	1421	1353	8.54
12	A	1346	1282	5.01
13	A	1237	1178	40.38
14	A	1187	1130	6.97
15	A	1167	1111	30.56
16	A	1031	982	0.68
17	A	1021	972	3.88
18	A	1008	959	4.12
19	A	982	936	34.37
20	A	968	922	0.52
21	A	935	890	5.53
22	A	786	749	5.69
23	A	728	693	63.19
24	A	618	588	1.25
25	A	581	553	0.20
26	A	534	509	1.94
27	A	474	451	2.53
28	A	439	418	4.28
29	A	272	259	2.37
30	A	71	67	3.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.365	-1.280	0.176
C2	1.049	-0.042	0.080
C3	0.263	1.253	0.219
C4	-1.196	1.129	-0.074
C5	-1.753	-0.083	-0.175
C6	-0.917	-1.262	0.044
O7	2.205	-0.025	-0.275
H8	0.745	2.009	-0.407
H9	-1.784	2.035	-0.186
H10	-2.810	-0.221	-0.375
H11	-1.417	-2.228	0.113
H12	0.396	1.599	1.255

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4176	2.5352	2.8810	2.4578	1.2886	2.2733	3.3625	3.9671	3.3913	2.0196	3.0746
C2	1.4176		1.5208	2.5361	2.8133	2.3134	1.2101	2.1304	3.5227	3.8889	3.2957	2.1216
C3	2.5352	1.5208		1.4933	2.4504	2.7830	2.3767	1.0942	2.2289	3.4593	3.8670	1.1001
C4	2.8810	2.5361	1.4933		1.3376	2.4094	3.5972	2.1568	1.0862	2.1253	3.3697	2.1260
C5	2.4578	2.8133	2.4504	1.3376		1.4613	3.9601	3.2665	2.1182	1.0842	2.1904	3.0807
C6	1.2886	2.3134	2.7830	2.4094	1.4613		3.3736	3.6965	3.4163	2.2000	1.0908	3.3723
O7	2.2733	1.2101	2.3767	3.5972	3.9601	3.3736		2.5080	4.4909	5.0198	4.2580	2.8727
H8	3.3625	2.1304	1.0942	2.1568	3.2665	3.6965	2.5080		2.5386	4.1961	4.7858	1.7477
H9	3.9671	3.5227	2.2289	1.0862	2.1182	3.4163	4.4909	2.5386		2.4852	4.2894	2.6493
H10	3.3913	3.8889	3.4593	2.1253	1.0842	2.2000	5.0198	4.1961	2.4852		2.4911	4.0303
H11	2.0196	3.2957	3.8670	3.3697	2.1904	1.0908	4.2580	4.7858	4.2894	2.4911		4.3864
H12	3.0746	2.1216	1.1001	2.1260	3.0807	3.3723	2.8727	1.7477	2.6493	4.0303	4.3864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.214	N1	C2	O7	119.587
N1	C6	C5	126.581	N1	C6	H11	115.908
C2	N1	C6	117.402	C2	C3	C4	114.576
C2	C3	H8	108.001	C2	C3	H12	106.994
C3	C2	O7	120.559	C3	C4	C5	119.798
C3	C4	H9	118.712	C4	C3	H8	112.010
C4	C3	H12	109.183	C4	C5	C6	118.752
C4	C5	H10	122.356	C5	C4	H9	121.484
C5	C6	H11	117.508	C6	C5	H10	118.848
H8	C3	H12	105.583

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

using model chemistry: wB97X-D/6-31+G**

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	-0.192
2	C	0.201
3	C	-0.303
4	C	-0.107
5	C	0.032
6	C	-0.162
7	O	-0.408
8	H	0.212
9	H	0.176
10	H	0.171
11	H	0.162
12	H	0.218

	x	y	z	Total
	-4.996	2.382	0.510	5.558
CHELPG
AIM
ESP

	x	y	z
x	11.944	0.355	0.010
y	0.355	10.465	0.048
z	0.010	0.048	6.105

<r²>	175.684
(<r²>)^1/2	13.255

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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