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	hartrees
Energy at 0K	-321.744603
Energy at 298.15K	-321.750656
Nuclear repulsion energy	272.647483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3103	1.09
2	A	3099	3064	10.60
3	A	3046	3012	12.08
4	A	3017	2983	1.50
5	A	2937	2904	6.25
6	A	1729	1709	305.51
7	A	1658	1639	66.27
8	A	1583	1565	33.74
9	A	1383	1368	21.54
10	A	1345	1330	3.03
11	A	1282	1267	16.29
12	A	1276	1262	59.91
13	A	1215	1201	10.08
14	A	1172	1159	13.34
15	A	1089	1077	5.66
16	A	1000	988	3.72
17	A	972	961	0.54
18	A	954	943	13.14
19	A	930	919	5.51
20	A	923	913	14.52
21	A	799	790	3.90
22	A	781	773	2.98
23	A	751	743	25.99
24	A	612	605	0.91
25	A	522	516	2.86
26	A	458	453	7.17
27	A	439	434	9.15
28	A	403	398	2.95
29	A	228	226	1.03
30	A	68	67	14.65

Atom	x (Å)	y (Å)	z (Å)
N1	-1.827	0.043	-0.088
C2	-1.203	-1.082	-0.056
C3	0.257	-1.235	0.117
C4	1.066	0.029	0.009
C5	0.289	1.250	0.078
C6	-1.067	1.199	0.020
O7	2.284	0.006	-0.121
H8	-1.814	-1.999	-0.153
H9	0.676	-2.023	-0.543
H10	0.831	2.207	0.102
H11	-1.657	2.130	0.024
H12	0.431	-1.634	1.146

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2866	2.4536	2.8952	2.4418	1.3880	4.1119	2.0433	3.2777	3.4327	2.0972	3.0710
C2	1.2866		1.4785	2.5278	2.7717	2.2864	3.6540	1.1067	2.1578	3.8700	3.2449	2.1018
C3	2.4536	1.4785		1.5052	2.4862	2.7731	2.3891	2.2242	1.1096	3.4897	3.8731	1.1170
C4	2.8952	2.5278	1.5052		1.4494	2.4332	1.2252	3.5269	2.1607	2.1924	3.4400	2.1125
C5	2.4418	2.7717	2.4862	1.4494		1.3579	2.3602	3.8777	3.3543	1.0997	2.1365	3.0790
C6	1.3880	2.2864	2.7731	2.4332	1.3579		3.5603	3.2893	3.7067	2.1502	1.1024	3.3970
O7	4.1119	3.6540	2.3891	1.2252	2.3602	3.5603		4.5631	2.6231	2.6470	4.4800	2.7807
H8	2.0433	1.1067	2.2242	3.5269	3.8777	3.2893	4.5631		2.5210	4.9753	4.1363	2.6191
H9	3.2777	2.1578	1.1096	2.1607	3.3543	3.7067	2.6231	2.5210		4.2816	4.7977	1.7498
H10	3.4327	3.8700	3.4897	2.1924	1.0997	2.1502	2.6470	4.9753	4.2816		2.4905	4.0004
H11	2.0972	3.2449	3.8731	3.4400	2.1365	1.1024	4.4800	4.1363	4.7977	2.4905		4.4484
H12	3.0710	2.1018	1.1170	2.1125	3.0790	3.3970	2.7807	2.6191	1.7498	4.0004	4.4484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.940	N1	C2	H8	117.053
N1	C6	C5	125.550	N1	C6	H11	114.238
C2	N1	C6	117.437	C2	C3	C4	115.814
C2	C3	H9	112.188	C2	C3	H12	107.332
C3	C2	H8	118.004	C3	C4	C5	114.580
C3	C4	O7	121.754	C4	C3	H9	110.537
C4	C3	H12	106.402	C4	C5	C6	120.130
C4	C5	H10	118.000	C5	C4	O7	123.666
C5	C6	H11	120.186	C6	C5	H10	121.713
H9	C3	H12	103.602

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

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	0.015
2	C	0.213
3	C	0.626
4	C	-0.224
5	C	1.505
6	C	-0.068
7	O	-0.445
8	H	-0.445
9	H	-0.108
10	H	-0.592
11	H	-0.497
12	H	0.019

	x	y	z	Total
	-1.706	-0.946	0.594	2.039
CHELPG
AIM
ESP

	x	y	z
x	13.328	0.101	0.025
y	0.101	11.898	-0.002
z	0.025	-0.002	6.644

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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