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	hartrees
Energy at 0K	-269.050821
Energy at 298.15K
HF Energy	-268.762086
Nuclear repulsion energy	193.565011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3294	8.87
2	A'	3226	3226	5.21
3	A'	3209	3209	6.39
4	A'	3197	3197	6.97
5	A'	3175	3175	6.94
6	A'	2931	2931	107.73
7	A'	1773	1773	285.05
8	A'	1722	1722	43.83
9	A'	1669	1669	15.30
10	A'	1482	1482	3.10
11	A'	1437	1437	0.26
12	A'	1342	1342	2.43
13	A'	1336	1336	1.93
14	A'	1281	1281	3.00
15	A'	1211	1211	29.40
16	A'	1143	1143	100.33
17	A'	978	978	4.37
18	A'	605	605	14.61
19	A'	435	435	0.66
20	A'	386	386	4.07
21	A'	151	151	5.77
22	A"	1062	1062	37.44
23	A"	1025	1025	5.05
24	A"	997	997	7.14
25	A"	955	955	30.25
26	A"	874	874	6.04
27	A"	657	657	1.80
28	A"	284	284	6.15
29	A"	212	212	1.26
30	A"	98	98	2.88

Atom	x (Å)	y (Å)
C1	-1.101	-1.587
O2	-1.085	-2.808
C3	0.097	-0.744
C4	0.000	0.602
C5	1.127	1.514
C6	0.992	2.849
H7	-2.060	-1.028
H8	1.057	-1.250
H9	-0.992	1.051
H10	2.118	1.072
H11	0.014	3.317
H12	1.850	3.507

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2213	1.4646	2.4500	3.8182	4.9052	1.1102	2.1837	2.6402	4.1751	5.0291	5.8876
O2	1.2213		2.3784	3.5783	4.8552	6.0267	2.0300	2.6485	3.8603	5.0312	6.2229	6.9644
C3	1.4646	2.3784		1.3494	2.4820	3.7034	2.1755	1.0847	2.0994	2.7172	4.0620	4.5991
C4	2.4500	3.5783	1.3494		1.4498	2.4568	2.6266	2.1317	1.0886	2.1698	2.7152	3.4449
C5	3.8182	4.8552	2.4820	1.4498		1.3422	4.0764	2.7645	2.1685	1.0857	2.1187	2.1208
C6	4.9052	6.0267	3.7034	2.4568	1.3422		4.9343	4.0996	2.6775	2.1046	1.0838	1.0817
H7	1.1102	2.0300	2.1755	2.6266	4.0764	4.9343		3.1246	2.3372	4.6762	4.8145	5.9884
H8	2.1837	2.6485	1.0847	2.1317	2.7645	4.0996	3.1246		3.0803	2.5526	4.6841	4.8230
H9	2.6402	3.8603	2.0994	1.0886	2.1685	2.6775	2.3372	3.0803		3.1101	2.4792	3.7566
H10	4.1751	5.0312	2.7172	2.1698	1.0857	2.1046	4.6762	2.5526	3.1101		3.0772	2.4506
H11	5.0291	6.2229	4.0620	2.7152	2.1187	1.0838	4.8145	4.6841	2.4792	3.0772		1.8461
H12	5.8876	6.9644	4.5991	3.4449	2.1208	1.0817	5.9884	4.8230	3.7566	2.4506	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.012	C1	C3	H8	117.095
O2	C1	C3	124.376	O2	C1	H7	120.995
C3	C1	H7	114.630	C3	C4	C5	124.873
C3	C4	H9	118.488	C4	C3	H8	121.893
C4	C5	C6	123.220	C4	C5	H10	116.966
C5	C4	H9	116.639	C5	C6	H11	121.326
C5	C6	H12	121.704	C6	C5	H10	119.814
H11	C6	H12	116.970

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP=FULLultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)