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	hartrees
Energy at 0K	-323.482766
Energy at 298.15K	-323.488968
HF Energy	-323.482766
Nuclear repulsion energy	272.988387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3090	4.39
2	A'	3200	3061	10.26
3	A'	3131	2995	19.23
4	A'	3051	2919	0.38
5	A'	1799	1721	369.92
6	A'	1723	1649	67.85
7	A'	1649	1577	52.24
8	A'	1442	1379	18.41
9	A'	1405	1344	4.22
10	A'	1389	1329	44.40
11	A'	1346	1288	14.23
12	A'	1255	1201	29.06
13	A'	1228	1175	17.34
14	A'	1015	971	5.56
15	A'	989	946	19.26
16	A'	933	892	13.83
17	A'	773	739	3.94
18	A'	628	601	1.74
19	A'	496	475	3.49
20	A'	460	440	11.13
21	A"	3084	2950	0.00
22	A"	1206	1154	3.08
23	A"	1045	999	0.14
24	A"	1009	965	3.25
25	A"	851	814	0.00
26	A"	824	788	30.44
27	A"	537	513	1.59
28	A"	435	416	7.31
29	A"	255	244	0.88
30	A"	15	14	14.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.833	0.000
C2	-1.040	-1.243	0.000
C3	-1.258	0.231	0.000
C4	0.000	1.070	0.000
C5	1.248	0.319	0.000
C6	1.233	-1.020	0.000
O7	-0.050	2.282	0.000
H8	-1.923	-1.878	0.000
H9	-1.864	0.509	0.867
H10	2.176	0.873	0.000
H11	2.159	-1.578	0.000
H12	-1.864	0.509	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2725	2.4635	2.9045	2.4446	1.4043	4.1172	2.0111	3.1696	3.4177	2.0873	3.1696
C2	1.2725		1.4902	2.5368	2.7708	2.2839	3.6620	1.0871	2.1219	3.8497	3.2170	2.1219
C3	2.4635	1.4902		1.5122	2.5077	2.7870	2.3806	2.2111	1.0940	3.4930	3.8665	1.0940
C4	2.9045	2.5368	1.5122		1.4572	2.4267	1.2127	3.5199	2.1311	2.1846	3.4174	2.1311
C5	2.4446	2.7708	2.5077	1.4572		1.3386	2.3537	3.8577	3.2367	1.0803	2.1043	3.2367
C6	1.4043	2.2839	2.7870	2.4267	1.3386		3.5423	3.2703	3.5611	2.1146	1.0818	3.5611
O7	4.1172	3.6620	2.3806	1.2127	2.3537	3.5423		4.5622	2.6809	2.6340	4.4477	2.6809
H8	2.0111	1.0871	2.2111	3.5199	3.8577	3.2703	4.5622		2.5403	4.9361	4.0933	2.5403
H9	3.1696	2.1219	1.0940	2.1311	3.2367	3.5611	2.6809	2.5403		4.1479	4.6151	1.7338
H10	3.4177	3.8497	3.4930	2.1846	1.0803	2.1146	2.6340	4.9361	4.1479		2.4512	4.1479
H11	2.0873	3.2170	3.8665	3.4174	2.1043	1.0818	4.4477	4.0933	4.6151	2.4512		4.6151
H12	3.1696	2.1219	1.0940	2.1311	3.2367	3.5611	2.6809	2.5403	1.7338	4.1479	4.6151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.991	N1	C2	H8	116.709
N1	C6	C5	126.035	N1	C6	H11	113.557
C2	N1	C6	117.039	C2	C3	C4	115.323
C2	C3	H9	109.435	C2	C3	H12	109.435
C3	C2	H8	117.300	C3	C4	C5	115.221
C3	C4	O7	121.377	C4	C3	H9	108.650
C4	C3	H12	108.650	C4	C5	C6	120.391
C4	C5	H10	118.078	C5	C4	O7	123.402
C5	C6	H11	120.408	C6	C5	H10	121.531
H9	C3	H12	104.825

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.396
2	C	-0.527
3	C	-0.050
4	C	0.687
5	C	-0.387
6	C	-0.376
7	O	-0.925
8	H	0.485
9	H	0.246
10	H	0.419
11	H	0.577
12	H	0.246

	x	y	z	Total
	-0.920	-1.734	0.000	1.963
CHELPG
AIM
ESP

	x	y	z
x	11.009	-0.003	0.000
y	-0.003	12.517	0.000
z	0.000	0.000	6.422

<r²>	178.438
(<r²>)^1/2	13.358

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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