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	hartrees
Energy at 0K	-323.244922
Energy at 298.15K	-323.251129
HF Energy	-323.244922
Nuclear repulsion energy	273.114176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3092	4.54
2	A'	3183	3059	12.31
3	A'	3117	2996	20.89
4	A'	3041	2922	0.91
5	A'	1785	1715	310.51
6	A'	1712	1645	70.32
7	A'	1630	1566	45.51
8	A'	1435	1379	20.92
9	A'	1407	1353	2.92
10	A'	1376	1323	50.02
11	A'	1334	1282	15.43
12	A'	1250	1202	27.17
13	A'	1220	1172	16.31
14	A'	1014	975	4.12
15	A'	984	946	19.04
16	A'	933	896	15.20
17	A'	778	748	3.80
18	A'	628	603	1.25
19	A'	492	473	3.65
20	A'	455	438	10.34
21	A"	3069	2949	0.04
22	A"	1184	1137	3.43
23	A"	1034	994	0.09
24	A"	993	955	4.70
25	A"	846	813	1.15
26	A"	810	779	27.65
27	A"	533	513	2.29
28	A"	426	410	5.74
29	A"	254	244	0.36
30	A"	35	34	13.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	-1.831	0.000
C2	-1.041	-1.246	0.000
C3	-1.260	0.232	0.000
C4	0.000	1.077	0.000
C5	1.249	0.315	0.000
C6	1.234	-1.026	0.000
O7	-0.046	2.285	0.000
H8	-1.932	-1.876	0.000
H9	-1.865	0.509	0.869
H10	2.176	0.874	0.000
H11	2.159	-1.592	0.000
H12	-1.865	0.509	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2702	2.4634	2.9100	2.4416	1.4025	4.1182	2.0186	3.1687	3.4188	2.0865	3.1687
C2	1.2702		1.4940	2.5463	2.7723	2.2861	3.6686	1.0908	2.1250	3.8534	3.2188	2.1250
C3	2.4634	1.4940		1.5176	2.5108	2.7933	2.3853	2.2121	1.0947	3.4960	3.8750	1.0947
C4	2.9100	2.5463	1.5176		1.4633	2.4385	1.2082	3.5291	2.1345	2.1859	3.4333	2.1345
C5	2.4416	2.7723	2.5108	1.4633		1.3413	2.3570	3.8629	3.2390	1.0824	2.1134	3.2390
C6	1.4025	2.2861	2.7933	2.4385	1.3413		3.5494	3.2782	3.5659	2.1206	1.0844	3.5659
O7	4.1182	3.6686	2.3853	1.2082	2.3570	3.5494		4.5682	2.6864	2.6322	4.4600	2.6864
H8	2.0186	1.0908	2.2121	3.5291	3.8629	3.2782	4.5682		2.5396	4.9437	4.1006	2.5396
H9	3.1687	2.1250	1.0947	2.1345	3.2390	3.5659	2.6864	2.5396		4.1497	4.6219	1.7387
H10	3.4188	3.8534	3.4960	2.1859	1.0824	2.1206	2.6322	4.9437	4.1497		2.4663	4.1497
H11	2.0865	3.2188	3.8750	3.4333	2.1134	1.0844	4.4600	4.1006	4.6219	2.4663		4.6219
H12	3.1687	2.1250	1.0947	2.1345	3.2390	3.5659	2.6864	2.5396	1.7387	4.1497	4.6219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.851	N1	C2	H8	117.311
N1	C6	C5	125.704	N1	C6	H11	113.450
C2	N1	C6	117.513	C2	C3	C4	115.446
C2	C3	H9	109.374	C2	C3	H12	109.374
C3	C2	H8	116.838	C3	C4	C5	114.751
C3	C4	O7	121.694	C4	C3	H9	108.501
C4	C3	H12	108.501	C4	C5	C6	120.735
C4	C5	H10	117.551	C5	C4	O7	123.555
C5	C6	H11	120.846	C6	C5	H10	121.714
H9	C3	H12	105.142

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

using model chemistry: HSEh1PBE/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	-0.166
2	C	-0.031
3	C	-0.192
4	C	0.213
5	C	-0.179
6	C	-0.036
7	O	-0.292
8	H	0.140
9	H	0.131
10	H	0.143
11	H	0.136
12	H	0.131

	x	y	z	Total
	-0.910	-1.682	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	10.619	0.071	0.000
y	0.071	11.700	0.000
z	0.000	0.000	5.490

<r²>	178.124
(<r²>)^1/2	13.346

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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