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	hartrees
Energy at 0K	-323.370332
Energy at 298.15K	-323.376411
Nuclear repulsion energy	272.790599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3088	5.17
2	A'	3186	3051	14.86
3	A'	3124	2992	23.00
4	A'	3049	2920	0.72
5	A'	1803	1727	267.35
6	A'	1715	1642	73.08
7	A'	1636	1567	42.07
8	A'	1424	1364	19.22
9	A'	1405	1345	3.08
10	A'	1374	1316	42.42
11	A'	1324	1268	14.12
12	A'	1239	1186	28.46
13	A'	1215	1164	12.99
14	A'	1007	964	4.81
15	A'	974	933	14.91
16	A'	927	888	14.88
17	A'	773	740	3.97
18	A'	615	589	1.27
19	A'	479	459	3.49
20	A'	445	426	9.48
21	A"	3083	2953	0.00
22	A"	1172	1123	3.08
23	A"	1028	985	0.03
24	A"	987	945	5.13
25	A"	846	810	0.34
26	A"	805	771	20.79
27	A"	531	509	1.58
28	A"	419	401	4.36
29	A"	249	238	0.37
30	A"	11	11	13.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.092	-1.836	0.000
C2	-1.039	-1.246	0.000
C3	-1.257	0.228	0.000
C4	0.000	1.078	0.000
C5	1.246	0.319	0.000
C6	1.232	-1.025	0.000
O7	-0.051	2.289	0.000
H8	-1.928	-1.879	0.000
H9	-1.872	0.505	0.865
H10	2.174	0.877	0.000
H11	2.163	-1.584	0.000
H12	-1.872	0.505	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2758	2.4660	2.9155	2.4446	1.3993	4.1272	2.0208	3.1764	3.4203	2.0857	3.1764
C2	1.2758		1.4899	2.5455	2.7697	2.2820	3.6702	1.0913	2.1236	3.8515	3.2195	2.1236
C3	2.4660	1.4899		1.5177	2.5053	2.7870	2.3881	2.2106	1.0971	3.4926	3.8704	1.0971
C4	2.9155	2.5455	1.5177		1.4592	2.4373	1.2118	3.5296	2.1404	2.1836	3.4300	2.1404
C5	2.4446	2.7697	2.5053	1.4592		1.3438	2.3583	3.8609	3.2417	1.0831	2.1124	3.2417
C6	1.3993	2.2820	2.7870	2.4373	1.3438		3.5531	3.2738	3.5676	2.1227	1.0856	3.5676
O7	4.1272	3.6702	2.3881	1.2118	2.3583	3.5531		4.5706	2.6921	2.6347	4.4608	2.6921
H8	2.0208	1.0913	2.2106	3.5296	3.8609	3.2738	4.5706		2.5365	4.9422	4.1014	2.5365
H9	3.1764	2.1236	1.0971	2.1404	3.2417	3.5676	2.6921	2.5365		4.1547	4.6255	1.7302
H10	3.4203	3.8515	3.4926	2.1836	1.0831	2.1227	2.6347	4.9422	4.1547		2.4618	4.1547
H11	2.0857	3.2195	3.8704	3.4300	2.1124	1.0856	4.4608	4.1014	4.6255	2.4618		4.6255
H12	3.1764	2.1236	1.0971	2.1404	3.2417	3.5676	2.6921	2.5365	1.7302	4.1547	4.6255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.980	N1	C2	H8	117.022
N1	C6	C5	126.030	N1	C6	H11	113.542
C2	N1	C6	117.014	C2	C3	C4	115.636
C2	C3	H9	109.410	C2	C3	H12	109.410
C3	C2	H8	116.999	C3	C4	C5	114.595
C3	C4	O7	121.674	C4	C3	H9	108.825
C4	C3	H12	108.825	C4	C5	C6	120.745
C4	C5	H10	117.622	C5	C4	O7	123.730
C5	C6	H11	120.428	C6	C5	H10	121.633
H9	C3	H12	104.106

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.249
2	C	0.048
3	C	-0.425
4	C	0.400
5	C	-0.207
6	C	0.025
7	O	-0.355
8	H	0.136
9	H	0.180
10	H	0.132
11	H	0.137
12	H	0.180

	x	y	z	Total
	-0.853	-1.541	0.000	1.762
CHELPG
AIM
ESP

	x	y	z
x	10.073	0.084	0.000
y	0.084	10.955	0.000
z	0.000	0.000	4.775

<r²>	177.948
(<r²>)^1/2	13.340

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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