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	hartrees
Energy at 0K	-269.225747
Energy at 298.15K
HF Energy	-268.850100
Nuclear repulsion energy	194.300835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3256	5.16
2	A'	3189	3189	3.70
3	A'	3174	3174	4.61
4	A'	3162	3162	5.19
5	A'	3144	3144	4.06
6	A'	2909	2909	85.64
7	A'	1743	1743	369.34
8	A'	1693	1693	56.00
9	A'	1644	1644	23.17
10	A'	1466	1466	4.09
11	A'	1418	1418	0.11
12	A'	1332	1332	1.64
13	A'	1323	1323	1.78
14	A'	1271	1271	2.26
15	A'	1202	1202	37.92
16	A'	1131	1131	105.61
17	A'	971	971	3.89
18	A'	604	604	14.93
19	A'	434	434	0.81
20	A'	387	387	3.88
21	A'	152	152	6.54
22	A"	1058	1058	47.21
23	A"	1029	1029	2.48
24	A"	999	999	14.54
25	A"	968	968	26.32
26	A"	889	889	7.89
27	A"	662	662	2.84
28	A"	287	287	7.35
29	A"	213	213	1.85
30	A"	96	96	3.16

Atom	x (Å)	y (Å)
C1	-1.095	-1.583
O2	-1.081	-2.796
C3	0.099	-0.742
C4	0.000	0.598
C5	1.122	1.509
C6	0.986	2.839
H7	-2.054	-1.029
H8	1.058	-1.246
H9	-0.991	1.044
H10	2.113	1.069
H11	0.009	3.303
H12	1.842	3.496

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2131	1.4602	2.4406	3.8046	4.8871	1.1075	2.1790	2.6284	4.1619	5.0084	5.8672
O2	1.2131		2.3686	3.5623	4.8360	6.0022	2.0168	2.6417	3.8404	5.0139	6.1949	6.9381
C3	1.4602	2.3686		1.3444	2.4728	3.6897	2.1723	1.0827	2.0923	2.7084	4.0458	4.5830
C4	2.4406	3.5623	1.3444		1.4452	2.4481	2.6207	2.1259	1.0863	2.1644	2.7041	3.4339
C5	3.8046	4.8360	2.4728	1.4452		1.3373	4.0659	2.7553	2.1640	1.0834	2.1113	2.1137
C6	4.8871	6.0022	3.6897	2.4481	1.3373		4.9199	4.0855	2.6707	2.0982	1.0815	1.0794
H7	1.1075	2.0168	2.1723	2.6207	4.0659	4.9199		3.1194	2.3294	4.6651	4.7977	5.9716
H8	2.1790	2.6417	1.0827	2.1259	2.7553	4.0855	3.1194		3.0720	2.5438	4.6675	4.8063
H9	2.6284	3.8404	2.0923	1.0863	2.1640	2.6707	2.3294	3.0720		3.1036	2.4703	3.7474
H10	4.1619	5.0139	2.7084	2.1644	1.0834	2.0982	4.6651	2.5438	3.1036		3.0682	2.4420
H11	5.0084	6.1949	4.0458	2.7041	2.1113	1.0815	4.7977	4.6675	2.4703	3.0682		1.8438
H12	5.8672	6.9381	4.5830	3.4339	2.1137	1.0794	5.9716	4.8063	3.7474	2.4420	1.8438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.908	C1	C3	H8	117.160
O2	C1	C3	124.493	O2	C1	H7	120.643
C3	C1	H7	114.864	C3	C4	C5	124.817
C3	C4	H9	118.419	C4	C3	H8	121.932
C4	C5	C6	123.191	C4	C5	H10	117.008
C5	C4	H9	116.763	C5	C6	H11	121.221
C5	C6	H12	121.640	C6	C5	H10	119.801
H11	C6	H12	117.139

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP=FULLultrafine/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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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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)