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	hartrees
Energy at 0K	-268.856296
Energy at 298.15K	-268.861755
HF Energy	-267.742850
Nuclear repulsion energy	193.226426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3243	3060
2	A'	3172	2993
3	A'	3159	2981
4	A'	3142	2966
5	A'	3124	2949
6	A'	2899	2736
7	A'	1697	1602
8	A'	1674	1579
9	A'	1616	1525
10	A'	1448	1366
11	A'	1395	1316
12	A'	1313	1239
13	A'	1305	1232
14	A'	1251	1181
15	A'	1187	1121
16	A'	1117	1054
17	A'	955	901
18	A'	591	557
19	A'	425	401
20	A'	377	356
21	A'	146	138
22	A"	1036	977
23	A"	1004	947
24	A"	977	922
25	A"	936	884
26	A"	860	811
27	A"	647	610
28	A"	278	262
29	A"	200	189
30	A"	91	86

Atom	x (Å)	y (Å)
C1	-1.104	-1.587
O2	-1.094	-2.809
C3	0.101	-0.747
C4	0.000	0.601
C5	1.133	1.514
C6	0.995	2.853
H7	-2.063	-1.026
H8	1.064	-1.252
H9	-0.995	1.049
H10	2.126	1.070
H11	0.013	3.314
H12	1.856	3.511

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2218	1.4695	2.4513	3.8234	4.9113	1.1108	2.1938	2.6384	4.1823	5.0266	5.8948
O2	1.2218		2.3830	3.5812	4.8620	6.0346	2.0293	2.6601	3.8592	5.0405	6.2218	6.9737
C3	1.4695	2.3830		1.3521	2.4847	3.7091	2.1826	1.0870	2.1041	2.7200	4.0618	4.6049
C4	2.4513	3.5812	1.3521		1.4544	2.4616	2.6281	2.1372	1.0910	2.1766	2.7126	3.4507
C5	3.8234	4.8620	2.4847	1.4544		1.3463	4.0824	2.7668	2.1777	1.0875	2.1203	2.1239
C6	4.9113	6.0346	3.7091	2.4616	1.3463		4.9399	4.1057	2.6858	2.1110	1.0854	1.0832
H7	1.1108	2.0293	2.1826	2.6281	4.0824	4.9399		3.1352	2.3343	4.6841	4.8111	5.9953
H8	2.1938	2.6601	1.0870	2.1372	2.7668	4.1057	3.1352		3.0878	2.5535	4.6856	4.8283
H9	2.6384	3.8592	2.1041	1.0910	2.1777	2.6858	2.3343	3.0878		3.1205	2.4787	3.7663
H10	4.1823	5.0405	2.7200	2.1766	1.0875	2.1110	4.6841	2.5535	3.1205		3.0822	2.4555
H11	5.0266	6.2218	4.0618	2.7126	2.1203	1.0854	4.8111	4.6856	2.4787	3.0822		1.8537
H12	5.8948	6.9737	4.6049	3.4507	2.1239	1.0832	5.9953	4.8283	3.7663	2.4555	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.570	C1	C3	H8	117.427
O2	C1	C3	124.354	O2	C1	H7	120.828
C3	C1	H7	114.818	C3	C4	C5	124.549
C3	C4	H9	118.527	C4	C3	H8	122.002
C4	C5	C6	122.983	C4	C5	H10	117.075
C5	C4	H9	116.924	C5	C6	H11	121.000
C5	C6	H12	121.526	C6	C5	H10	119.942
H11	C6	H12	117.474

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP4/6-311+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: MP4/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)