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	hartrees
Energy at 0K	-323.217657
Energy at 298.15K
HF Energy	-323.217657
Nuclear repulsion energy	270.956487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3088	6.25
2	A'	3091	3054	13.47
3	A'	3028	2991	22.94
4	A'	2956	2920	0.90
5	A'	1680	1660	276.48
6	A'	1624	1605	56.22
7	A'	1546	1528	36.68
8	A'	1384	1367	15.18
9	A'	1359	1343	2.79
10	A'	1324	1308	54.16
11	A'	1270	1255	12.91
12	A'	1201	1186	24.49
13	A'	1180	1166	15.46
14	A'	979	967	2.70
15	A'	951	940	17.41
16	A'	898	887	14.09
17	A'	751	742	4.17
18	A'	605	598	0.75
19	A'	477	471	3.36
20	A'	438	432	8.53
21	A"	2979	2943	0.08
22	A"	1133	1119	3.07
23	A"	984	972	0.12
24	A"	944	933	4.13
25	A"	813	803	1.72
26	A"	768	759	22.71
27	A"	509	503	3.46
28	A"	397	392	4.44
29	A"	233	230	0.24
30	A"	39i	38i	13.31

Atom	x (Å)	y (Å)	z (Å)
N1	0.093	-1.849	0.000
C2	-1.048	-1.253	0.000
C3	-1.264	0.228	0.000
C4	0.000	1.080	0.000
C5	1.251	0.323	0.000
C6	1.241	-1.033	0.000
O7	-0.049	2.308	0.000
H8	-1.940	-1.894	0.000
H9	-1.881	0.510	0.871
H10	2.185	0.886	0.000
H11	2.176	-1.598	0.000
H12	-1.881	0.510	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2875	2.4817	2.9310	2.4614	1.4079	4.1591	2.0338	3.1976	3.4435	2.0978	3.1976
C2	1.2875		1.4973	2.5582	2.7877	2.2995	3.6984	1.0982	2.1361	3.8768	3.2425	2.1361
C3	2.4817	1.4973		1.5246	2.5174	2.8051	2.4084	2.2272	1.1039	3.5114	3.8952	1.1039
C4	2.9310	2.5582	1.5246		1.4626	2.4511	1.2281	3.5510	2.1502	2.1935	3.4511	2.1502
C5	2.4614	2.7877	2.5174	1.4626		1.3564	2.3725	3.8856	3.2569	1.0905	2.1322	3.2569
C6	1.4079	2.2995	2.8051	2.4511	1.3564		3.5813	3.2952	3.5903	2.1393	1.0925	3.5903
O7	4.1591	3.6984	2.4084	1.2281	2.3725	3.5813		4.6075	2.7106	2.6475	4.4951	2.7106
H8	2.0338	1.0982	2.2272	3.5510	3.8856	3.2952	4.6075		2.5577	4.9744	4.1266	2.5577
H9	3.1976	2.1361	1.1039	2.1502	3.2569	3.5903	2.7106	2.5577		4.1755	4.6548	1.7417
H10	3.4435	3.8768	3.5114	2.1935	1.0905	2.1393	2.6475	4.9744	4.1755		2.4847	4.1755
H11	2.0978	3.2425	3.8952	3.4511	2.1322	1.0925	4.4951	4.1266	4.6548	2.4847		4.6548
H12	3.1976	2.1361	1.1039	2.1502	3.2569	3.5903	2.7106	2.5577	1.7417	4.1755	4.6548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.872	N1	C2	H8	116.745
N1	C6	C5	125.840	N1	C6	H11	113.463
C2	N1	C6	117.031	C2	C3	C4	115.670
C2	C3	H9	109.478	C2	C3	H12	109.478
C3	C2	H8	117.383	C3	C4	C5	114.835
C3	C4	O7	121.697	C4	C3	H9	108.715
C4	C3	H12	108.715	C4	C5	C6	120.752
C4	C5	H10	117.700	C5	C4	O7	123.468
C5	C6	H11	120.697	C6	C5	H10	121.548
H9	C3	H12	104.157

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.158
2	C	-0.044
3	C	-0.041
4	C	0.113
5	C	-0.111
6	C	-0.016
7	O	-0.267
8	H	0.105
9	H	0.099
10	H	0.109
11	H	0.113
12	H	0.099

	x	y	z	Total
	-0.867	-1.664	0.000	1.876
CHELPG
AIM
ESP

	x	y	z
x	11.399	0.073	0.000
y	0.073	12.605	0.000
z	0.000	0.000	6.020

<r²>	180.855
(<r²>)^1/2	13.448

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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