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	hartrees
Energy at 0K	-319.241829
Energy at 298.15K	-319.247539
Nuclear repulsion energy	265.662390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3075	5.54
2	A'	3452	3048	17.29
3	A'	3405	3006	5.00
4	A'	3326	2937	6.71
5	A'	1817	1604	38.66
6	A'	1767	1560	26.88
7	A'	1718	1517	26.38
8	A'	1597	1410	16.78
9	A'	1488	1314	19.33
10	A'	1453	1283	1.40
11	A'	1415	1250	10.25
12	A'	1285	1134	11.98
13	A'	1248	1102	21.32
14	A'	1033	912	5.53
15	A'	1012	894	2.74
16	A'	930	821	1.13
17	A'	786	694	2.86
18	A'	620	548	2.04
19	A'	491	433	2.08
20	A'	440	389	5.72
21	A"	3417	3017	2.54
22	A"	1266	1118	0.99
23	A"	1055	932	0.02
24	A"	1010	892	3.75
25	A"	887	783	1.26
26	A"	802	708	15.15
27	A"	554	490	0.36
28	A"	443	391	3.46
29	A"	248	219	0.04
30	A"	15	13	7.35

Atom	x (Å)	y (Å)	z (Å)
N1	0.078	-1.915	0.000
C2	-1.063	-1.258	0.000
C3	-1.301	0.250	0.000
C4	0.000	1.108	0.000
C5	1.268	0.301	0.000
C6	1.260	-1.048	0.000
O7	-0.018	2.363	0.000
H8	-1.977	-1.881	0.000
H9	-1.914	0.512	0.882
H10	2.215	0.854	0.000
H11	2.203	-1.617	0.000
H12	-1.914	0.512	-0.882

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3165	2.5661	3.0240	2.5148	1.4656	4.2787	2.0554	3.2612	3.4974	2.1451	3.2612
C2	1.3165		1.5266	2.5946	2.8043	2.3329	3.7691	1.1060	2.1533	3.8997	3.2854	2.1533
C3	2.5661	1.5266		1.5587	2.5688	2.8711	2.4721	2.2356	1.1057	3.5671	3.9698	1.1057
C4	3.0240	2.5946	1.5587		1.5027	2.4979	1.2548	3.5842	2.1897	2.2293	3.5045	2.1897
C5	2.5148	2.8043	2.5688	1.5027		1.3495	2.4299	3.9103	3.3078	1.0969	2.1345	3.3078
C6	1.4656	2.3329	2.8711	2.4979	1.3495		3.6431	3.3427	3.6451	2.1285	1.1009	3.6451
O7	4.2787	3.7691	2.4721	1.2548	2.4299	3.6431		4.6744	2.7918	2.6950	4.5582	2.7918
H8	2.0554	1.1060	2.2356	3.5842	3.9103	3.3427	4.6744		2.5518	5.0054	4.1879	2.5518
H9	3.2612	2.1533	1.1057	2.1897	3.3078	3.6451	2.7918	2.5518		4.2353	4.7177	1.7640
H10	3.4974	3.8997	3.5671	2.2293	1.0969	2.1285	2.6950	5.0054	4.2353		2.4718	4.2353
H11	2.1451	3.2854	3.9698	3.5045	2.1345	1.1009	4.5582	4.1879	4.7177	2.4718		4.7177
H12	3.2612	2.1533	1.1057	2.1897	3.3078	3.6451	2.7918	2.5518	1.7640	4.2353	4.7177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	128.853	N1	C2	H8	115.823
N1	C6	C5	126.542	N1	C6	H11	112.628
C2	N1	C6	113.866	C2	C3	C4	114.479
C2	C3	H9	108.730	C2	C3	H12	108.730
C3	C2	H8	115.324	C3	C4	C5	114.078
C3	C4	O7	122.594	C4	C3	H9	109.361
C4	C3	H12	109.361	C4	C5	C6	122.182
C4	C5	H10	117.233	C5	C4	O7	123.328
C5	C6	H11	120.830	C6	C5	H10	120.585
H9	C3	H12	105.821

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

using model chemistry: B1B95/STO-3G

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	-0.216
2	C	0.036
3	C	-0.179
4	C	0.145
5	C	-0.104
6	C	-0.005
7	O	-0.178
8	H	0.094
9	H	0.106
10	H	0.098
11	H	0.098
12	H	0.106

	x	y	z	Total
	-0.620	-0.112	0.000	0.630
CHELPG
AIM
ESP

	x	y	z
x	6.448	0.126	0.000
y	0.126	7.131	0.000
z	0.000	0.000	1.856

<r²>	184.777
(<r²>)^1/2	13.593

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

using model chemistry: B1B95/STO-3G

States and conformations

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