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	hartrees
Energy at 0K	-323.429583
Energy at 298.15K	-323.436094
HF Energy	-323.429583
Nuclear repulsion energy	274.310756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3485	46.40
2	A'	3177	3131	4.93
3	A'	3165	3120	4.14
4	A'	3147	3101	4.24
5	A'	3118	3073	14.19
6	A'	1712	1687	559.74
7	A'	1620	1596	39.26
8	A'	1544	1522	42.40
9	A'	1460	1439	1.31
10	A'	1426	1405	5.62
11	A'	1360	1341	2.01
12	A'	1214	1196	25.30
13	A'	1195	1178	0.18
14	A'	1135	1118	20.04
15	A'	1088	1073	18.75
16	A'	1002	988	4.14
17	A'	980	966	11.58
18	A'	792	781	9.25
19	A'	605	596	1.40
20	A'	538	530	5.24
21	A'	450	443	5.50
22	A"	954	940	0.10
23	A"	891	878	0.04
24	A"	818	806	13.30
25	A"	737	727	74.99
26	A"	699	689	0.01
27	A"	673	664	38.55
28	A"	462	456	38.49
29	A"	375	369	1.41
30	A"	160	158	2.35

Atom	x (Å)	y (Å)
N1	-1.145	0.227
C2	0.000	1.072
C3	1.246	0.328
C4	1.270	-1.040
C5	0.069	-1.806
C6	-1.122	-1.136
O7	-0.139	2.293
H8	2.156	0.918
H9	2.226	-1.560
H10	0.087	-2.889
H11	-2.088	-1.633
H12	-2.030	0.720

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4234	2.3928	2.7271	2.3675	1.3632	2.2980	3.3730	3.8154	3.3507	2.0855	1.0134
C2	1.4234		1.4509	2.4650	2.8789	2.4774	1.2283	2.1618	3.4474	3.9626	3.4177	2.0604
C3	2.3928	1.4509		1.3690	2.4369	2.7843	2.4033	1.0851	2.1277	3.4199	3.8679	3.2990
C4	2.7271	2.4650	1.3690		1.4238	2.3940	3.6186	2.1500	1.0885	2.1949	3.4096	3.7402
C5	2.3675	2.8789	2.4369	1.4238		1.3666	4.1038	3.4317	2.1711	1.0837	2.1638	3.2844
C6	1.3632	2.4774	2.7843	2.3940	1.3666		3.5673	3.8692	3.3753	2.1296	1.0860	2.0666
O7	2.2980	1.2283	2.4033	3.6186	4.1038	3.5673		2.6753	4.5207	5.1870	4.3834	2.4595
H8	3.3730	2.1618	1.0851	2.1500	3.4317	3.8692	2.6753		2.4791	4.3336	4.9522	4.1911
H9	3.8154	3.4474	2.1277	1.0885	2.1711	3.3753	4.5207	2.4791		2.5188	4.3147	4.8286
H10	3.3507	3.9626	3.4199	2.1949	1.0837	2.1296	5.1870	4.3336	2.5188		2.5112	4.1845
H11	2.0855	3.4177	3.8679	3.4096	2.1638	1.0860	4.3834	4.9522	4.3147	2.5112		2.3545
H12	1.0134	2.0604	3.2990	3.7402	3.2844	2.0666	2.4595	4.1911	4.8286	4.1845	2.3545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.704	N1	C2	O7	119.954
N1	C6	C5	120.287	N1	C6	H11	116.292
C2	N1	C6	125.491	C2	N1	H12	114.406
C2	C3	C4	121.862	C2	C3	H8	116.218
C3	C2	O7	127.342	C3	C4	C5	121.503
C3	C4	H9	119.517	C4	C3	H8	121.920
C4	C5	C6	118.153	C4	C5	H10	121.578
C5	C4	H9	118.980	C5	C6	H11	123.421
C6	N1	H12	120.103	C6	C5	H10	120.269

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: B97D3/TZVP

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	-0.137
2	C	0.107
3	C	-0.105
4	C	-0.098
5	C	-0.084
6	C	-0.036
7	O	-0.332
8	H	0.124
9	H	0.098
10	H	0.120
11	H	0.097
12	H	0.245

	x	y	z	Total
	-1.234	-4.093	0.000	4.275
CHELPG
AIM
ESP

	x	y	z
x	10.910	0.013	0.000
y	0.013	13.388	0.000
z	0.000	0.000	5.376

<r²>	177.916
(<r²>)^1/2	13.339

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)