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	hartrees
Energy at 0K	-268.810255
Energy at 298.15K	-268.815402
HF Energy	-267.738494
Nuclear repulsion energy	193.314149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3255	3111
2	A'	3190	3049
3	A'	3173	3034
4	A'	3159	3020
5	A'	3142	3004
6	A'	2931	2802
7	A'	1742	1665
8	A'	1691	1616
9	A'	1637	1565
10	A'	1469	1404
11	A'	1432	1369
12	A'	1330	1272
13	A'	1321	1263
14	A'	1274	1217
15	A'	1198	1145
16	A'	1119	1070
17	A'	964	921
18	A'	603	576
19	A'	429	410
20	A'	384	367
21	A'	147	141
22	A"	990	947
23	A"	968	925
24	A"	925	884
25	A"	803	767
26	A"	738	705
27	A"	567	542
28	A"	246	235
29	A"	126	121
30	A"	73	70

Atom	x (Å)	y (Å)
C1	-1.121	-1.581
O2	-1.109	-2.799
C3	0.089	-0.744
C4	0.000	0.603
C5	1.146	1.504
C6	1.024	2.843
H7	-2.079	-1.022
H8	1.046	-1.258
H9	-0.987	1.066
H10	2.132	1.047
H11	0.050	3.320
H12	1.891	3.491

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2183	1.4716	2.4549	3.8279	4.9162	1.1083	2.1908	2.6504	4.1816	5.0391	5.8989
O2	1.2183		2.3793	3.5784	4.8577	6.0315	2.0239	2.6494	3.8671	5.0293	6.2282	6.9689
C3	1.4716	2.3793		1.3495	2.4832	3.7060	2.1854	1.0862	2.1052	2.7163	4.0640	4.6019
C4	2.4549	3.5784	1.3495		1.4572	2.4625	2.6388	2.1344	1.0901	2.1775	2.7177	3.4519
C5	3.8279	4.8577	2.4832	1.4572		1.3446	4.0959	2.7631	2.1768	1.0870	2.1217	2.1224
C6	4.9162	6.0315	3.7060	2.4625	1.3446		4.9562	4.1004	2.6830	2.1104	1.0849	1.0829
H7	1.1083	2.0239	2.1854	2.6388	4.0959	4.9562		3.1331	2.3568	4.6914	4.8362	6.0108
H8	2.1908	2.6494	1.0862	2.1344	2.7631	4.1004	3.1331		3.0872	2.5475	4.6851	4.8232
H9	2.6504	3.8671	2.1052	1.0901	2.1768	2.6830	2.3568	3.0872		3.1187	2.4810	3.7633
H10	4.1816	5.0293	2.7163	2.1775	1.0870	2.1104	4.6914	2.5475	3.1187		3.0831	2.4560
H11	5.0391	6.2282	4.0640	2.7177	2.1217	1.0849	4.8362	4.6851	2.4810	3.0831		1.8496
H12	5.8989	6.9689	4.6019	3.4519	2.1224	1.0829	6.0108	4.8232	3.7633	2.4560	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.908	C1	C3	H8	117.061
O2	C1	C3	124.117	O2	C1	H7	120.818
C3	C1	H7	115.065	C3	C4	C5	124.397
C3	C4	H9	118.912	C4	C3	H8	122.030
C4	C5	C6	122.972	C4	C5	H10	116.965
C5	C4	H9	116.691	C5	C6	H11	121.317
C5	C6	H12	121.561	C6	C5	H10	120.063
H11	C6	H12	117.122

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD(T)=FULL/TZVP

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: CCSD(T)=FULL/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)