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	hartrees
Energy at 0K	-321.712703
Energy at 298.15K	-321.718689
Nuclear repulsion energy	272.356000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3088	18.52
2	A	3102	3068	0.37
3	A	3054	3020	9.82
4	A	2990	2957	1.44
5	A	2942	2909	3.36
6	A	1760	1741	171.68
7	A	1662	1643	15.58
8	A	1593	1575	11.54
9	A	1372	1357	0.97
10	A	1296	1281	2.03
11	A	1295	1281	3.43
12	A	1269	1255	47.52
13	A	1209	1195	7.54
14	A	1169	1156	0.38
15	A	1098	1086	4.09
16	A	1022	1011	11.00
17	A	966	955	15.00
18	A	948	938	3.18
19	A	935	925	0.65
20	A	921	911	5.59
21	A	821	812	0.28
22	A	761	752	10.87
23	A	727	719	24.15
24	A	579	572	4.35
25	A	525	519	9.46
26	A	484	479	16.21
27	A	426	421	11.09
28	A	388	384	13.31
29	A	260	257	0.35
30	A	35	35	7.86

Atom	x (Å)	y (Å)	z (Å)
N1	-1.017	-1.315	0.010
C2	0.272	-1.241	0.043
C3	1.054	0.006	0.005
C4	0.249	1.276	0.052
C5	-1.214	1.096	-0.024
C6	-1.754	-0.140	-0.037
O7	2.273	-0.009	-0.063
H8	0.865	-2.178	0.066
H9	0.519	1.798	1.003
H10	-1.866	1.985	-0.056
H11	-2.847	-0.283	-0.085
H12	0.630	1.973	-0.729

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2911	2.4563	2.8837	2.4187	1.3877	3.5406	2.0716	3.6103	3.4080	2.1028	3.7511
C2	1.2911		1.4732	2.5176	2.7703	2.3072	2.3530	1.1090	3.1970	3.8716	3.2648	3.3257
C3	2.4563	1.4732		1.5041	2.5163	2.8121	1.2215	2.1931	2.1193	3.5275	3.9122	2.1420
C4	2.8837	2.5176	1.5041		1.4761	2.4545	2.4006	3.5084	1.1184	2.2328	3.4684	1.1144
C5	2.4187	2.7703	2.5163	1.4761		1.3485	3.6587	3.8793	2.1334	1.1030	2.1373	2.1613
C6	1.3877	2.3072	2.8121	2.4545	1.3485		4.0297	3.3205	3.1629	2.1282	1.1028	3.2606
O7	3.5406	2.3530	1.2215	2.4006	3.6587	4.0297		2.5889	2.7349	4.5944	5.1273	2.6596
H8	2.0716	1.1090	2.1931	3.5084	3.8793	3.3205	2.5889		4.0994	4.9804	4.1706	4.2332
H9	3.6103	3.1970	2.1193	1.1184	2.1334	3.1629	2.7349	4.0994		2.6159	4.1035	1.7451
H10	3.4080	3.8716	3.5275	2.2328	1.1030	2.1282	4.5944	4.9804	2.6159		2.4711	2.5852
H11	2.1028	3.2648	3.9122	3.4684	2.1373	1.1028	5.1273	4.1706	4.1035	2.4711		4.1946
H12	3.7511	3.3257	2.1420	1.1144	2.1613	3.2606	2.6596	4.2332	1.7451	2.5852	4.1946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.261	N1	C2	H8	119.145
N1	C6	C5	124.244	N1	C6	H11	114.722
C2	N1	C6	118.886	C2	C3	C4	115.470
C2	C3	O7	121.388	C3	C2	H8	115.557
C3	C4	C5	115.204	C3	C4	H9	106.913
C3	C4	H12	108.868	C4	C3	O7	123.141
C4	C5	C6	120.611	C4	C5	H10	119.230
C5	C4	H9	109.860	C5	C4	H12	112.335
C5	C6	H11	121.033	C6	C5	H10	120.155
H9	C4	H12	102.806

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: LSDA/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	-0.078
2	C	0.002
3	C	-0.044
4	C	-0.061
5	C	-0.079
6	C	0.010
7	O	-0.151
8	H	0.060
9	H	0.132
10	H	0.041
11	H	0.049
12	H	0.119

	x	y	z	Total
	-1.815	2.266	0.212	2.912
CHELPG
AIM
ESP

	x	y	z
x	11.698	-0.845	0.059
y	-0.845	10.421	-0.014
z	0.059	-0.014	4.624

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)