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	hartrees
Energy at 0K	-323.493699
Energy at 298.15K	-323.499785
HF Energy	-323.493699
Nuclear repulsion energy	270.816557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3092	12.39
2	A'	3194	3064	16.87
3	A'	3135	3008	32.93
4	A'	3039	2916	0.32
5	A'	1756	1684	253.76
6	A'	1686	1618	59.78
7	A'	1609	1544	36.70
8	A'	1445	1386	3.32
9	A'	1429	1371	45.60
10	A'	1417	1359	11.29
11	A'	1333	1279	9.45
12	A'	1247	1196	29.30
13	A'	1225	1175	18.96
14	A'	1002	962	3.06
15	A'	979	939	16.42
16	A'	918	880	13.14
17	A'	764	733	4.54
18	A'	616	591	1.01
19	A'	480	461	3.52
20	A'	441	423	10.15
21	A"	3068	2944	0.79
22	A"	1194	1146	3.63
23	A"	1015	974	0.34
24	A"	983	943	4.89
25	A"	848	813	0.76
26	A"	794	762	26.01
27	A"	529	508	1.36
28	A"	420	403	5.03
29	A"	245	235	0.29
30	A"	39	37	13.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.090	-1.848	0.000
C2	-1.049	-1.258	0.000
C3	-1.274	0.233	0.000
C4	0.000	1.087	0.000
C5	1.258	0.319	0.000
C6	1.245	-1.035	0.000
O7	-0.046	2.307	0.000
H8	-1.941	-1.891	0.000
H9	-1.883	0.511	0.872
H10	2.188	0.881	0.000
H11	2.171	-1.606	0.000
H12	-1.883	0.511	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2831	2.4882	2.9362	2.4617	1.4123	4.1575	2.0318	3.1963	3.4417	2.0950	3.1963
C2	1.2831		1.5078	2.5688	2.7949	2.3051	3.7037	1.0940	2.1408	3.8795	3.2391	2.1408
C3	2.4882	1.5078		1.5334	2.5336	2.8201	2.4104	2.2268	1.0991	3.5215	3.9049	1.0991
C4	2.9362	2.5688	1.5334		1.4743	2.4602	1.2214	3.5549	2.1534	2.1974	3.4589	2.1534
C5	2.4617	2.7949	2.5336	1.4743		1.3540	2.3781	3.8888	3.2657	1.0859	2.1301	3.2657
C6	1.4123	2.3051	2.8201	2.4602	1.3540		3.5831	3.2993	3.5964	2.1351	1.0878	3.5964
O7	4.1575	3.7037	2.4104	1.2214	2.3781	3.5831		4.6066	2.7133	2.6503	4.4976	2.7133
H8	2.0318	1.0940	2.2268	3.5549	3.8888	3.2993	4.6066		2.5560	4.9731	4.1222	2.5560
H9	3.1963	2.1408	1.0991	2.1534	3.2657	3.5964	2.7133	2.5560		4.1793	4.6556	1.7434
H10	3.4417	3.8795	3.5215	2.1974	1.0859	2.1351	2.6503	4.9731	4.1793		2.4865	4.1793
H11	2.0950	3.2391	3.9049	3.4589	2.1301	1.0878	4.4976	4.1222	4.6556	2.4865		4.6556
H12	3.1963	2.1408	1.0991	2.1534	3.2657	3.5964	2.7133	2.5560	1.7434	4.1793	4.6556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.943	N1	C2	H8	117.244
N1	C6	C5	125.704	N1	C6	H11	113.216
C2	N1	C6	117.483	C2	C3	C4	115.268
C2	C3	H9	109.412	C2	C3	H12	109.412
C3	C2	H8	116.813	C3	C4	C5	114.775
C3	C4	O7	121.677	C4	C3	H9	108.647
C4	C3	H12	108.647	C4	C5	C6	120.829
C4	C5	H10	117.447	C5	C4	O7	123.548
C5	C6	H11	121.081	C6	C5	H10	121.724
H9	C3	H12	104.949

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

using model chemistry: TPSSh/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	-0.392
2	C	0.083
3	C	-0.474
4	C	0.461
5	C	-0.197
6	C	0.001
7	O	-0.481
8	H	0.180
9	H	0.225
10	H	0.184
11	H	0.185
12	H	0.225

	x	y	z	Total
	-0.848	-1.555	0.000	1.771
CHELPG
AIM
ESP

	x	y	z
x	9.972	0.089	0.000
y	0.089	11.006	0.000
z	0.000	0.000	4.229

<r²>	180.361
(<r²>)^1/2	13.430

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

using model chemistry: TPSSh/6-31G*

States and conformations

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