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	hartrees
Energy at 0K	-269.130371
Energy at 298.15K	-269.135902
HF Energy	-268.813218
Nuclear repulsion energy	193.676334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3259	11.87
2	A'	3194	3194	8.36
3	A'	3180	3180	7.33
4	A'	3165	3165	9.76
5	A'	3151	3151	7.03
6	A'	2906	2906	119.32
7	A'	1758	1758	309.07
8	A'	1705	1705	43.59
9	A'	1652	1652	17.32
10	A'	1473	1473	4.67
11	A'	1427	1427	0.28
12	A'	1341	1341	1.16
13	A'	1330	1330	2.66
14	A'	1280	1280	2.22
15	A'	1205	1205	27.53
16	A'	1130	1130	107.53
17	A'	976	976	4.55
18	A'	607	607	14.96
19	A'	433	433	0.71
20	A'	387	387	4.42
21	A'	151	151	5.71
22	A"	1049	1049	50.86
23	A"	1021	1021	8.73
24	A"	985	985	8.89
25	A"	941	941	37.06
26	A"	871	871	8.46
27	A"	651	651	3.04
28	A"	283	283	7.93
29	A"	209	209	1.22
30	A"	96	96	2.41

Atom	x (Å)	y (Å)
C1	-1.104	-1.590
O2	-1.087	-2.804
C3	0.094	-0.743
C4	0.000	0.601
C5	1.129	1.512
C6	0.998	2.847
H7	-2.067	-1.035
H8	1.053	-1.253
H9	-0.992	1.053
H10	2.121	1.069
H11	0.022	3.321
H12	1.860	3.503

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2139	1.4666	2.4534	3.8218	4.9095	1.1114	2.1829	2.6452	4.1793	5.0381	5.8920
O2	1.2139		2.3750	3.5744	4.8516	6.0232	2.0214	2.6431	3.8578	5.0288	6.2242	6.9610
C3	1.4666	2.3750		1.3479	2.4816	3.7025	2.1805	1.0861	2.0988	2.7189	4.0648	4.5985
C4	2.4534	3.5744	1.3479		1.4504	2.4575	2.6364	2.1325	1.0896	2.1718	2.7196	3.4462
C5	3.8218	4.8516	2.4816	1.4504		1.3412	4.0868	2.7664	2.1694	1.0868	2.1202	2.1204
C6	4.9095	6.0232	3.7025	2.4575	1.3412		4.9464	4.1005	2.6791	2.1030	1.0848	1.0827
H7	1.1114	2.0214	2.1805	2.6364	4.0868	4.9464		3.1275	2.3489	4.6866	4.8312	6.0010
H8	2.1829	2.6431	1.0861	2.1325	2.7664	4.1005	3.1275		3.0819	2.5557	4.6887	4.8236
H9	2.6452	3.8578	2.0988	1.0896	2.1694	2.6791	2.3489	3.0819		3.1125	2.4842	3.7591
H10	4.1793	5.0288	2.7189	2.1718	1.0868	2.1030	4.6866	2.5557	3.1125		3.0783	2.4477
H11	5.0381	6.2242	4.0648	2.7196	2.1202	1.0848	4.8312	4.6887	2.4842	3.0783		1.8466
H12	5.8920	6.9610	4.5985	3.4462	2.1204	1.0827	6.0010	4.8236	3.7591	2.4477	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.256	C1	C3	H8	116.759
O2	C1	C3	124.483	O2	C1	H7	120.698
C3	C1	H7	114.818	C3	C4	C5	124.911
C3	C4	H9	118.483	C4	C3	H8	121.986
C4	C5	C6	123.318	C4	C5	H10	117.013
C5	C4	H9	116.606	C5	C6	H11	121.486
C5	C6	H12	121.674	C6	C5	H10	119.669
H11	C6	H12	116.840

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP=FULL/6-311G*

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=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)