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	hartrees
Energy at 0K	-267.680989
Energy at 298.15K	-267.686825
HF Energy	-267.680989
Nuclear repulsion energy	195.382286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3385	3065	12.05	94.73	0.59	0.75
2	A'	3337	3022	5.98	78.70	0.33	0.50
3	A'	3320	3006	6.34	52.40	0.27	0.43
4	A'	3300	2988	12.85	94.31	0.16	0.28
5	A'	3294	2983	2.34	13.79	0.64	0.78
6	A'	3089	2797	88.04	72.50	0.31	0.47
7	A'	1991	1803	505.11	213.52	0.34	0.51
8	A'	1875	1698	43.43	889.13	0.30	0.46
9	A'	1805	1635	29.34	6.88	0.57	0.73
10	A'	1573	1424	4.38	42.75	0.38	0.55
11	A'	1535	1390	2.91	2.04	0.44	0.61
12	A'	1430	1295	3.56	0.84	0.49	0.66
13	A'	1423	1289	2.77	82.13	0.31	0.47
14	A'	1359	1231	1.18	14.69	0.48	0.65
15	A'	1273	1153	48.68	136.34	0.43	0.60
16	A'	1181	1070	104.86	6.34	0.53	0.69
17	A'	1023	926	2.94	5.71	0.46	0.63
18	A'	642	581	19.42	0.14	0.51	0.67
19	A'	457	413	0.85	5.58	0.19	0.32
20	A'	413	374	5.04	2.88	0.42	0.59
21	A'	163	148	7.94	1.30	0.63	0.77
22	A"	1158	1049	13.33	3.90	0.75	0.86
23	A"	1142	1034	26.76	10.25	0.75	0.86
24	A"	1110	1005	25.47	4.79	0.75	0.86
25	A"	1087	985	21.30	2.22	0.75	0.86
26	A"	971	879	7.35	14.46	0.75	0.86
27	A"	713	646	2.27	3.41	0.75	0.86
28	A"	300	272	8.17	0.27	0.75	0.86
29	A"	214	194	1.88	0.06	0.75	0.86
30	A"	102	92	4.70	1.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.117	-1.579
O2	-1.103	-2.764
C3	0.089	-0.735
C4	0.000	0.587
C5	1.141	1.501
C6	1.018	2.815
H7	-2.067	-1.027
H8	1.035	-1.247
H9	-0.977	1.047
H10	2.120	1.050
H11	0.053	3.292
H12	1.876	3.462

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1847	1.4725	2.4379	3.8195	4.8855	1.0985	2.1781	2.6296	4.1705	5.0101	5.8630
O2	1.1847		2.3533	3.5282	4.8191	5.9682	1.9863	2.6214	3.8126	4.9932	6.1654	6.9018
C3	1.4725	2.3533		1.3251	2.4708	3.6690	2.1757	1.0763	2.0757	2.7038	4.0269	4.5612
C4	2.4379	3.5282	1.3251		1.4618	2.4489	2.6231	2.1066	1.0794	2.1697	2.7052	3.4325
C5	3.8195	4.8191	2.4708	1.4618		1.3198	4.0848	2.7500	2.1664	1.0773	2.0961	2.0942
C6	4.8855	5.9682	3.6690	2.4489	1.3198		4.9275	4.0620	2.6657	2.0805	1.0766	1.0748
H7	1.0985	1.9863	2.1757	2.6231	4.0848	4.9275		3.1101	2.3430	4.6740	4.8118	5.9751
H8	2.1781	2.6214	1.0763	2.1066	2.7500	4.0620	3.1101		3.0512	2.5404	4.6444	4.7835
H9	2.6296	3.8126	2.0757	1.0794	2.1664	2.6657	2.3430	3.0512		3.0968	2.4705	3.7381
H10	4.1705	4.9932	2.7038	2.1697	1.0773	2.0805	4.6740	2.5404	3.0968		3.0494	2.4240
H11	5.0101	6.1654	4.0269	2.7052	2.0961	1.0766	4.8118	4.6444	2.4705	3.0494		1.8311
H12	5.8630	6.9018	4.5612	3.4325	2.0942	1.0748	5.9751	4.7835	3.7381	2.4240	1.8311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.163	C1	C3	H8	116.556
O2	C1	C3	124.301	O2	C1	H7	120.867
C3	C1	H7	114.832	C3	C4	C5	124.824
C3	C4	H9	119.012	C4	C3	H8	122.281
C4	C5	C6	123.300	C4	C5	H10	116.605
C5	C4	H9	116.164	C5	C6	H11	121.686
C5	C6	H12	121.647	C6	C5	H10	120.095
H11	C6	H12	116.666

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/6-31G(2df,p)

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	0.254
2	O	-0.388
3	C	-0.248
4	C	-0.091
5	C	-0.068
6	C	-0.361
7	H	0.111
8	H	0.162
9	H	0.154
10	H	0.153
11	H	0.156
12	H	0.165

	x	y	z	Total
	0.792	3.975	0.000	4.053
CHELPG
AIM
ESP

	x	y	z
x	7.552	2.111	0.000
y	2.111	15.999	0.000
z	0.000	0.000	3.878

<r²>	239.249
(<r²>)^1/2	15.468

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)