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	hartrees
Energy at 0K	-321.709835
Energy at 298.15K
HF Energy	-321.709835
Nuclear repulsion energy	272.441738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3091	2.08
2	A'	3108	3049	15.30
3	A'	3051	2993	19.35
4	A'	2970	2914	4.40
5	A'	1765	1732	230.34
6	A'	1679	1647	74.90
7	A'	1604	1574	31.83
8	A'	1403	1376	22.21
9	A'	1373	1346	1.54
10	A'	1332	1306	59.75
11	A'	1301	1276	21.09
12	A'	1230	1207	19.66
13	A'	1193	1170	11.80
14	A'	1007	987	4.03
15	A'	960	942	9.88
16	A'	923	905	16.08
17	A'	777	762	4.81
18	A'	615	603	0.64
19	A'	478	469	3.71
20	A'	438	430	9.23
21	A"	3001	2944	1.69
22	A"	1130	1108	3.67
23	A"	979	960	0.08
24	A"	945	927	7.51
25	A"	818	803	1.05
26	A"	767	752	23.36
27	A"	509	500	4.87
28	A"	391	384	2.10
29	A"	229	225	0.03
30	A"	48i	47i	16.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.099	-1.835	0.000
C2	-1.042	-1.243	0.000
C3	-1.251	0.223	0.000
C4	0.000	1.071	0.000
C5	1.242	0.323	0.000
C6	1.232	-1.032	0.000
O7	-0.054	2.294	0.000
H8	-1.938	-1.887	0.000
H9	-1.879	0.510	0.869
H10	2.177	0.893	0.000
H11	2.176	-1.593	0.000
H12	-1.879	0.510	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2849	2.4609	2.9077	2.4417	1.3887	4.1319	2.0373	3.1884	3.4292	2.0911	3.1884
C2	1.2849		1.4809	2.5379	2.7689	2.2831	3.6727	1.1035	2.1282	3.8630	3.2365	2.1282
C3	2.4609	1.4809		1.5114	2.4949	2.7815	2.3923	2.2190	1.1099	3.4929	3.8781	1.1099
C4	2.9077	2.5379	1.5114		1.4500	2.4369	1.2243	3.5365	2.1451	2.1844	3.4396	2.1451
C5	2.4417	2.7689	2.4949	1.4500		1.3544	2.3593	3.8723	3.2453	1.0952	2.1310	3.2453
C6	1.3887	2.2831	2.7815	2.4369	1.3544		3.5657	3.2829	3.5790	2.1441	1.0984	3.5790
O7	4.1319	3.6727	2.3923	1.2243	2.3593	3.5657		4.5861	2.6964	2.6348	4.4812	2.6964
H8	2.0373	1.1035	2.2190	3.5365	3.8723	3.2829	4.5861		2.5503	4.9660	4.1242	2.5503
H9	3.1884	2.1282	1.1099	2.1451	3.2453	3.5790	2.6964	2.5503		4.1661	4.6498	1.7374
H10	3.4292	3.8630	3.4929	2.1844	1.0952	2.1441	2.6348	4.9660	4.1661		2.4855	4.1661
H11	2.0911	3.2365	3.8781	3.4396	2.1310	1.0984	4.4812	4.1242	4.6498	2.4855		4.6498
H12	3.1884	2.1282	1.1099	2.1451	3.2453	3.5790	2.6964	2.5503	1.7374	4.1661	4.6498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.544	N1	C2	H8	116.876
N1	C6	C5	125.775	N1	C6	H11	113.938
C2	N1	C6	117.239	C2	C3	C4	116.020
C2	C3	H9	109.634	C2	C3	H12	109.634
C3	C2	H8	117.580	C3	C4	C5	114.783
C3	C4	O7	121.615	C4	C3	H9	108.872
C4	C3	H12	108.872	C4	C5	C6	120.639
C4	C5	H10	117.560	C5	C4	O7	123.602
C5	C6	H11	120.286	C6	C5	H10	121.801
H9	C3	H12	103.010

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

using model chemistry: SVWN/6-31G*

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	-0.313
2	C	0.038
3	C	-0.511
4	C	0.386
5	C	-0.153
6	C	-0.054
7	O	-0.425
8	H	0.180
9	H	0.245
10	H	0.178
11	H	0.182
12	H	0.245

	x	y	z	Total
	-0.937	-1.493	0.000	1.763
CHELPG
AIM
ESP

	x	y	z
x	10.219	0.119	0.000
y	0.119	10.995	0.000
z	0.000	0.000	4.264

<r²>	178.336
(<r²>)^1/2	13.354

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

using model chemistry: SVWN/6-31G*

States and conformations

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