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	hartrees
Energy at 0K	-323.385192
Energy at 298.15K
HF Energy	-323.385192
Nuclear repulsion energy	271.276737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3097	9.98
2	A'	3104	3064	14.96
3	A'	3038	2998	28.62
4	A'	2964	2926	0.11
5	A'	1684	1663	315.50
6	A'	1628	1607	54.02
7	A'	1546	1526	39.43
8	A'	1397	1379	11.34
9	A'	1375	1357	4.07
10	A'	1351	1333	52.09
11	A'	1282	1265	8.93
12	A'	1206	1191	25.24
13	A'	1192	1176	19.91
14	A'	982	969	1.69
15	A'	958	945	20.52
16	A'	897	885	12.91
17	A'	747	738	4.33
18	A'	610	602	0.90
19	A'	483	477	3.53
20	A'	444	439	8.95
21	A"	2988	2949	0.23
22	A"	1153	1138	2.85
23	A"	987	975	0.17
24	A"	953	940	3.67
25	A"	817	806	1.87
26	A"	773	763	22.30
27	A"	513	506	2.36
28	A"	404	399	5.83
29	A"	233	230	0.62
30	A"	54i	53i	13.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.098	-1.844	0.000
C2	-1.045	-1.257	0.000
C3	-1.265	0.224	0.000
C4	0.000	1.082	0.000
C5	1.251	0.326	0.000
C6	1.242	-1.029	0.000
O7	-0.056	2.303	0.000
H8	-1.932	-1.896	0.000
H9	-1.881	0.503	0.867
H10	2.182	0.884	0.000
H11	2.175	-1.588	0.000
H12	-1.881	0.503	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2845	2.4769	2.9275	2.4573	1.4046	4.1504	2.0304	3.1900	3.4336	2.0933	3.1900
C2	1.2845		1.4971	2.5609	2.7879	2.2976	3.6948	1.0939	2.1323	3.8723	3.2369	2.1323
C3	2.4769	1.4971		1.5280	2.5176	2.8026	2.4051	2.2229	1.0999	3.5095	3.8884	1.0999
C4	2.9275	2.5609	1.5280		1.4614	2.4492	1.2230	3.5496	2.1511	2.1910	3.4438	2.1511
C5	2.4573	2.7879	2.5176	1.4614		1.3552	2.3702	3.8816	3.2548	1.0860	2.1255	3.2548
C6	1.4046	2.2976	2.8026	2.4492	1.3552		3.5764	3.2900	3.5851	2.1322	1.0880	3.5851
O7	4.1504	3.6948	2.4051	1.2230	2.3702	3.5764		4.5996	2.7071	2.6499	4.4857	2.7071
H8	2.0304	1.0939	2.2229	3.5496	3.8816	3.2900	4.5996		2.5511	4.9656	4.1189	2.5511
H9	3.1900	2.1323	1.0999	2.1511	3.2548	3.5851	2.7071	2.5511		4.1726	4.6455	1.7346
H10	3.4336	3.8723	3.5095	2.1910	1.0860	2.1322	2.6499	4.9656	4.1726		2.4724	4.1726
H11	2.0933	3.2369	3.8884	3.4438	2.1255	1.0880	4.4857	4.1189	4.6455	2.4724		4.6455
H12	3.1900	2.1323	1.0999	2.1511	3.2548	3.5851	2.7071	2.5511	1.7346	4.1726	4.6455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.818	N1	C2	H8	116.835
N1	C6	C5	125.845	N1	C6	H11	113.449
C2	N1	C6	117.150	C2	C3	C4	115.571
C2	C3	H9	109.421	C2	C3	H12	109.421
C3	C2	H8	117.346	C3	C4	C5	114.916
C3	C4	O7	121.591	C4	C3	H9	108.737
C4	C3	H12	108.737	C4	C5	C6	120.699
C4	C5	H10	117.797	C5	C4	O7	123.493
C5	C6	H11	120.706	C6	C5	H10	121.504
H9	C3	H12	104.359

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.946
2	C	-0.023
3	C	0.498
4	C	0.200
5	C	0.269
6	C	0.135
7	O	-0.738
8	H	0.114
9	H	0.137
10	H	0.105
11	H	0.115
12	H	0.137

	x	y	z	Total
	-0.843	-1.773	0.000	1.963
CHELPG
AIM
ESP

	x	y	z
x	11.729	0.040	0.000
y	0.040	13.217	0.000
z	0.000	0.000	6.543

<r²>	180.619
(<r²>)^1/2	13.439

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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