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	hartrees
Energy at 0K	-321.741140
Energy at 298.15K	-321.747206
Nuclear repulsion energy	272.385514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3095	1.34
2	A	3102	3067	7.50
3	A	3057	3022	19.29
4	A	2982	2948	1.56
5	A	2948	2914	4.65
6	A	1724	1704	216.01
7	A	1677	1659	21.70
8	A	1611	1593	10.04
9	A	1382	1366	25.84
10	A	1339	1323	0.12
11	A	1273	1259	11.53
12	A	1271	1257	37.56
13	A	1215	1201	2.49
14	A	1153	1140	5.15
15	A	1100	1088	2.84
16	A	1031	1020	34.43
17	A	979	968	0.16
18	A	971	960	0.17
19	A	949	938	0.91
20	A	929	919	13.92
21	A	882	872	2.66
22	A	772	764	10.85
23	A	748	740	34.58
24	A	550	544	5.95
25	A	520	515	6.48
26	A	497	491	6.38
27	A	437	432	2.67
28	A	430	426	15.04
29	A	250	247	3.81
30	A	34	33	13.80

Atom	x (Å)	y (Å)	z (Å)
N1	-1.181	-1.199	-0.019
C2	0.246	-1.232	0.040
C3	1.051	0.041	0.004
C4	0.287	1.280	0.031
C5	-1.064	1.225	0.007
C6	-1.755	-0.051	-0.030
O7	2.275	0.022	-0.046
H8	0.620	-1.910	-0.758
H9	0.853	2.224	0.044
H10	-1.670	2.145	0.007
H11	-2.860	-0.042	-0.072
H12	0.530	-1.780	0.968

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4286	2.5534	2.8823	2.4271	1.2833	3.6663	2.0728	3.9830	3.3802	2.0393	2.0597
C2	1.4286		1.5061	2.5125	2.7841	2.3239	2.3874	1.1127	3.5090	3.8828	3.3274	1.1150
C3	2.5534	1.5061		1.4563	2.4237	2.8073	1.2258	2.1381	2.1929	3.4399	3.9121	2.1254
C4	2.8823	2.5125	1.4563		1.3525	2.4386	2.3540	3.3036	1.1007	2.1400	3.4151	3.2101
C5	2.4271	2.7841	2.4237	1.3525		1.4517	3.5496	3.6401	2.1624	1.1021	2.1993	3.5349
C6	1.2833	2.3239	2.8073	2.4386	1.4517		4.0309	3.1025	3.4621	2.1986	1.1058	3.0344
O7	3.6663	2.3874	1.2258	2.3540	3.5496	4.0309		2.6424	2.6227	4.4806	5.1356	2.7063
H8	2.0728	1.1127	2.1381	3.3036	3.6401	3.1025	2.6424		4.2180	4.7198	4.0085	1.7341
H9	3.9830	3.5090	2.1929	1.1007	2.1624	3.4621	2.6227	4.2180		2.5249	4.3517	4.1224
H10	3.3802	3.8828	3.4399	2.1400	1.1021	2.1986	4.4806	4.7198	2.5249		2.4914	4.6017
H11	2.0393	3.3274	3.9121	3.4151	2.1993	1.1058	5.1356	4.0085	4.3517	2.4914		3.9491
H12	2.0597	1.1150	2.1254	3.2101	3.5349	3.0344	2.7063	1.7341	4.1224	4.6017	3.9491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.909	N1	C2	H8	108.659
N1	C2	H12	107.498	N1	C6	C5	124.994
N1	C6	H11	117.015	C2	N1	C6	117.847
C2	C3	C4	116.008	C2	C3	O7	121.495
C3	C2	H8	108.526	C3	C2	H12	107.427
C3	C4	C5	119.242	C3	C4	H9	117.422
C4	C3	O7	122.497	C4	C5	C6	120.795
C4	C5	H10	121.007	C5	C4	H9	123.314
C5	C6	H11	117.991	C6	C5	H10	118.196
H8	C2	H12	102.230

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.038
2	C	0.403
3	C	0.100
4	C	0.806
5	C	0.865
6	C	0.050
7	O	-0.472
8	H	-0.093
9	H	-0.569
10	H	-0.555
11	H	-0.503
12	H	-0.070

	x	y	z	Total
	-2.622	1.582	0.204	3.069
CHELPG
AIM
ESP

	x	y	z
x	13.602	-0.336	0.029
y	-0.336	11.572	-0.022
z	0.029	-0.022	6.608

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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