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	hartrees
Energy at 0K	-269.002943
Energy at 298.15K	-269.008333
HF Energy	-269.002943
Nuclear repulsion energy	192.303416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3151	6.65
2	A'	3114	3078	6.29
3	A'	3097	3062	5.89
4	A'	3090	3055	7.28
5	A'	3064	3029	6.90
6	A'	2803	2771	108.43
7	A'	1696	1677	359.08
8	A'	1640	1621	79.58
9	A'	1598	1580	26.13
10	A'	1411	1395	4.44
11	A'	1362	1347	0.14
12	A'	1282	1267	1.78
13	A'	1274	1259	1.81
14	A'	1225	1211	4.10
15	A'	1167	1154	22.95
16	A'	1112	1099	104.64
17	A'	940	929	6.26
18	A'	584	578	15.28
19	A'	422	417	0.55
20	A'	371	367	3.89
21	A'	143	142	5.59
22	A"	1011	1000	55.68
23	A"	975	964	1.53
24	A"	943	932	12.22
25	A"	911	901	32.10
26	A"	848	839	9.15
27	A"	630	623	2.94
28	A"	276	272	7.08
29	A"	212	210	1.56
30	A"	95	94	2.36

Atom	x (Å)	y (Å)
C1	-1.098	-1.598
O2	-1.082	-2.830
C3	0.098	-0.752
C4	0.000	0.609
C5	1.124	1.523
C6	0.989	2.871
H7	-2.073	-1.039
H8	1.070	-1.260
H9	-1.004	1.058
H10	2.127	1.079
H11	0.001	3.345
H12	1.858	3.534

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2322	1.4648	2.4643	3.8304	4.9321	1.1238	2.1935	2.6575	4.1907	5.0631	5.9222
O2	1.2322		2.3899	3.6047	4.8797	6.0657	2.0466	2.6637	3.8887	5.0573	6.2688	7.0104
C3	1.4648	2.3899		1.3638	2.4951	3.7309	2.1895	1.0966	2.1193	2.7326	4.0975	4.6331
C4	2.4643	3.6047	1.3638		1.4486	2.4694	2.6475	2.1532	1.1005	2.1786	2.7361	3.4658
C5	3.8304	4.8797	2.4951	1.4486		1.3550	4.0960	2.7834	2.1783	1.0975	2.1398	2.1412
C6	4.9321	6.0657	3.7309	2.4694	1.3550		4.9660	4.1320	2.6947	2.1234	1.0954	1.0930
H7	1.1238	2.0466	2.1895	2.6475	4.0960	4.9660		3.1501	2.3532	4.7033	4.8492	6.0300
H8	2.1935	2.6637	1.0966	2.1532	2.7834	4.1320	3.1501		3.1107	2.5666	4.7270	4.8585
H9	2.6575	3.8887	2.1193	1.1005	2.1783	2.6947	2.3532	3.1107		3.1318	2.4979	3.7849
H10	4.1907	5.0573	2.7326	2.1786	1.0975	2.1234	4.7033	2.5666	3.1318		3.1073	2.4702
H11	5.0631	6.2688	4.0975	2.7361	2.1398	1.0954	4.8492	4.7270	2.4979	3.1073		1.8666
H12	5.9222	7.0104	4.6331	3.4658	2.1412	1.0930	6.0300	4.8585	3.7849	2.4702	1.8666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.156	C1	C3	H8	117.102
O2	C1	C3	124.567	O2	C1	H7	120.543
C3	C1	H7	114.890	C3	C4	C5	125.008
C3	C4	H9	118.236	C4	C3	H8	121.743
C4	C5	C6	123.434	C4	C5	H10	116.988
C5	C4	H9	116.756	C5	C6	H11	121.306
C5	C6	H12	121.635	C6	C5	H10	119.578
H11	C6	H12	117.058

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.058
2	O	-0.361
3	C	0.010
4	C	-0.131
5	C	0.035
6	C	-0.405
7	H	0.118
8	H	0.163
9	H	0.150
10	H	0.153
11	H	0.161
12	H	0.166

	x	y	z	Total
	1.129	4.261	0.000	4.408
CHELPG
AIM
ESP

<r²>	245.687
(<r²>)^1/2	15.674

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)