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	hartrees
Energy at 0K	-268.626593
Energy at 298.15K	-268.631945
HF Energy	-267.668356
Nuclear repulsion energy	192.737423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3299	3299
2	A'	3228	3228
3	A'	3212	3212
4	A'	3199	3199
5	A'	3180	3180
6	A'	2978	2978
7	A'	1743	1743
8	A'	1709	1709
9	A'	1650	1650
10	A'	1482	1482
11	A'	1430	1430
12	A'	1339	1339
13	A'	1330	1330
14	A'	1284	1284
15	A'	1212	1212
16	A'	1139	1139
17	A'	974	974
18	A'	599	599
19	A'	431	431
20	A'	383	383
21	A'	149	149
22	A"	1019	1019
23	A"	993	993
24	A"	960	960
25	A"	905	905
26	A"	822	822
27	A"	622	622
28	A"	259	259
29	A"	169	169
30	A"	84	84

Atom	x (Å)	y (Å)
C1	-1.124	-1.581
O2	-1.110	-2.811
C3	0.087	-0.747
C4	0.000	0.606
C5	1.147	1.507
C6	1.027	2.853
H7	-2.083	-1.030
H8	1.042	-1.262
H9	-0.985	1.070
H10	2.133	1.051
H11	0.054	3.333
H12	1.895	3.498

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2294	1.4704	2.4595	3.8331	4.9281	1.1063	2.1896	2.6549	4.1875	5.0533	5.9089
O2	1.2294		2.3856	3.5928	4.8718	6.0531	2.0289	2.6516	3.8826	5.0427	6.2528	6.9881
C3	1.4704	2.3856		1.3563	2.4906	3.7205	2.1885	1.0854	2.1100	2.7238	4.0799	4.6143
C4	2.4595	3.5928	1.3563		1.4582	2.4699	2.6491	2.1397	1.0890	2.1789	2.7268	3.4574
C5	3.8331	4.8718	2.4906	1.4582		1.3515	4.1074	2.7708	2.1768	1.0861	2.1279	2.1274
C6	4.9281	6.0531	3.7205	2.4699	1.3515		4.9748	4.1150	2.6883	2.1145	1.0841	1.0819
H7	1.1063	2.0289	2.1885	2.6491	4.1074	4.9748		3.1341	2.3698	4.7018	4.8585	6.0276
H8	2.1896	2.6516	1.0854	2.1397	2.7708	4.1150	3.1341		3.0905	2.5573	4.6998	4.8362
H9	2.6549	3.8826	2.1100	1.0890	2.1768	2.6883	2.3698	3.0905		3.1185	2.4903	3.7673
H10	4.1875	5.0427	2.7238	2.1789	1.0861	2.1145	4.7018	2.5573	3.1185		3.0865	2.4590
H11	5.0533	6.2528	4.0799	2.7268	2.1279	1.0841	4.8585	4.6998	2.4903	3.0865		1.8477
H12	5.9089	6.9881	4.6143	3.4574	2.1274	1.0819	6.0276	4.8362	3.7673	2.4590	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.887	C1	C3	H8	117.103
O2	C1	C3	123.926	O2	C1	H7	120.516
C3	C1	H7	115.558	C3	C4	C5	124.445
C3	C4	H9	118.873	C4	C3	H8	122.010
C4	C5	C6	123.009	C4	C5	H10	117.064
C5	C4	H9	116.683	C5	C6	H11	121.388
C5	C6	H12	121.519	C6	C5	H10	119.926
H11	C6	H12	117.093

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: QCISD(T)=FULL/6-31+G**

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: QCISD(T)=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)