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	hartrees
Energy at 0K	-321.788056
Energy at 298.15K	-321.794124
Nuclear repulsion energy	273.502434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3074	3.20
2	A	3086	3036	14.09
3	A	3031	2981	18.37
4	A	3009	2960	0.94
5	A	2925	2877	4.53
6	A	1754	1726	262.18
7	A	1663	1636	74.59
8	A	1582	1557	32.92
9	A	1391	1368	21.47
10	A	1359	1337	2.73
11	A	1318	1297	60.50
12	A	1287	1266	22.96
13	A	1219	1199	16.76
14	A	1186	1166	14.90
15	A	1120	1101	7.16
16	A	1003	987	3.97
17	A	977	961	1.28
18	A	964	948	15.08
19	A	940	924	6.91
20	A	928	913	16.05
21	A	811	798	4.05
22	A	775	763	3.83
23	A	758	746	33.96
24	A	615	605	0.79
25	A	531	523	3.50
26	A	461	453	7.02
27	A	441	434	8.99
28	A	405	398	2.35
29	A	229	225	1.01
30	A	74	73	13.77

Atom	x (Å)	y (Å)	z (Å)
N1	-1.822	0.044	-0.092
C2	-1.203	-1.076	-0.062
C3	0.253	-1.232	0.126
C4	1.069	0.029	0.007
C5	0.288	1.245	0.081
C6	-1.060	1.196	0.022
O7	2.278	0.004	-0.128
H8	-1.813	-1.987	-0.169
H9	0.679	-2.031	-0.507
H10	0.828	2.197	0.104
H11	-1.650	2.121	0.030
H12	0.413	-1.607	1.161

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2802	2.4463	2.8931	2.4339	1.3856	4.1005	2.0324	3.2763	3.4197	2.0872	3.0484
C2	1.2802		1.4761	2.5269	2.7618	2.2774	3.6447	1.1020	2.1565	3.8546	3.2288	2.0948
C3	2.4463	1.4761		1.5068	2.4782	2.7626	2.3859	2.2194	1.1043	3.4770	3.8568	1.1126
C4	2.8931	2.5269	1.5068		1.4479	2.4284	1.2164	3.5215	2.1585	2.1836	3.4310	2.1070
C5	2.4339	2.7618	2.4782	1.4479		1.3501	2.3550	3.8628	3.3517	1.0944	2.1270	3.0524
C6	1.3856	2.2774	2.7626	2.4284	1.3501		3.5478	3.2760	3.7038	2.1386	1.0970	3.3649
O7	4.1005	3.6447	2.3859	1.2164	2.3550	3.5478		4.5499	2.6159	2.6391	4.4649	2.7810
H8	2.0324	1.1020	2.2194	3.5215	3.8628	3.2760	4.5499		2.5152	4.9549	4.1155	2.6208
H9	3.2763	2.1565	1.1043	2.1585	3.3517	3.7038	2.6159	2.5152		4.2744	4.7907	1.7415
H10	3.4197	3.8546	3.4770	2.1836	1.0944	2.1386	2.6391	4.9549	4.2744		2.4802	3.9695
H11	2.0872	3.2288	3.8568	3.4310	2.1270	1.0970	4.4649	4.1155	4.7907	2.4802		4.4082
H12	3.0484	2.0948	1.1126	2.1070	3.0524	3.3649	2.7810	2.6208	1.7415	3.9695	4.4082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.976	N1	C2	H8	116.919
N1	C6	C5	125.664	N1	C6	H11	113.931
C2	N1	C6	117.317	C2	C3	C4	115.794
C2	C3	H9	112.586	C2	C3	H12	107.201
C3	C2	H8	118.098	C3	C4	C5	114.000
C3	C4	O7	121.994	C4	C3	H9	110.571
C4	C3	H12	106.120	C4	C5	C6	120.395
C4	C5	H10	117.716	C5	C4	O7	124.002
C5	C6	H11	120.374	C6	C5	H10	121.707
H9	C3	H12	103.544

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

using model chemistry: LSDA/6-311G*

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	-0.241
2	C	-0.022
3	C	-0.686
4	C	0.289
5	C	-0.311
6	C	-0.090
7	O	-0.274
8	H	0.243
9	H	0.297
10	H	0.239
11	H	0.245
12	H	0.311

	x	y	z	Total
	-1.463	-0.922	0.626	1.839
CHELPG
AIM
ESP

	x	y	z
x	11.398	0.122	0.026
y	0.122	10.620	0.047
z	0.026	0.047	4.922

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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