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	hartrees
Energy at 0K	-267.747581
Energy at 298.15K	-267.753433
HF Energy	-267.747581
Nuclear repulsion energy	195.579445

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'	3372	3064	9.34	91.93	0.59	0.74
2	A'	3325	3022	4.83	78.30	0.32	0.49
3	A'	3309	3007	4.60	42.44	0.30	0.47
4	A'	3291	2990	8.47	104.41	0.21	0.34
5	A'	3284	2984	3.20	21.73	0.22	0.36
6	A'	3094	2811	72.82	79.60	0.30	0.46
7	A'	1967	1787	601.74	272.45	0.34	0.51
8	A'	1856	1687	38.41	1129.16	0.26	0.41
9	A'	1785	1622	39.89	4.90	0.74	0.85
10	A'	1572	1428	4.63	47.20	0.34	0.51
11	A'	1531	1391	1.44	0.58	0.43	0.60
12	A'	1432	1301	1.83	0.04	0.39	0.56
13	A'	1423	1293	2.94	118.15	0.22	0.36
14	A'	1365	1240	1.17	19.26	0.44	0.61
15	A'	1276	1160	55.79	171.16	0.42	0.59
16	A'	1182	1074	112.01	6.87	0.52	0.69
17	A'	1025	931	2.46	7.43	0.56	0.72
18	A'	645	586	19.93	0.11	0.45	0.62
19	A'	457	415	1.14	6.63	0.09	0.17
20	A'	416	378	5.24	3.35	0.35	0.52
21	A'	165	150	8.57	1.35	0.61	0.76
22	A"	1151	1046	12.46	2.71	0.75	0.86
23	A"	1136	1032	34.25	8.65	0.75	0.86
24	A"	1106	1005	49.39	9.69	0.75	0.86
25	A"	1081	983	14.94	4.46	0.75	0.86
26	A"	971	882	10.33	9.84	0.75	0.86
27	A"	712	647	3.69	0.03	0.75	0.86
28	A"	301	273	10.05	0.10	0.75	0.86
29	A"	214	194	2.40	0.23	0.75	0.86
30	A"	101	92	4.55	0.87	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.122	-1.573
O2	-1.110	-2.757
C3	0.086	-0.734
C4	0.000	0.588
C5	1.146	1.494
C6	1.027	2.808
H7	-2.071	-1.025
H8	1.030	-1.247
H9	-0.974	1.048
H10	2.121	1.041
H11	0.066	3.288
H12	1.888	3.449

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1842	1.4705	2.4346	3.8137	4.8796	1.0956	2.1767	2.6249	4.1656	5.0035	5.8543
O2	1.1842		2.3497	3.5241	4.8117	5.9612	1.9807	2.6188	3.8073	4.9867	6.1579	6.8916
C3	1.4705	2.3497		1.3251	2.4670	3.6653	2.1763	1.0746	2.0739	2.7009	4.0223	4.5545
C4	2.4346	3.5241	1.3251		1.4604	2.4463	2.6246	2.1048	1.0774	2.1692	2.7008	3.4275
C5	3.8137	4.8117	2.4670	1.4604		1.3200	4.0849	2.7435	2.1661	1.0753	2.0944	2.0912
C6	4.8796	5.9612	3.6653	2.4463	1.3200		4.9282	4.0557	2.6651	2.0781	1.0747	1.0729
H7	1.0956	1.9807	2.1763	2.6246	4.0849	4.9282		3.1089	2.3450	4.6735	4.8127	5.9734
H8	2.1767	2.6188	1.0746	2.1048	2.7435	4.0557	3.1089		3.0475	2.5356	4.6369	4.7738
H9	2.6249	3.8073	2.0739	1.0774	2.1661	2.6651	2.3450	3.0475		3.0954	2.4693	3.7355
H10	4.1656	4.9867	2.7009	2.1692	1.0753	2.0781	4.6735	2.5356	3.0954		3.0452	2.4184
H11	5.0035	6.1579	4.0223	2.7008	2.0944	1.0747	4.8127	4.6369	2.4693	3.0452		1.8296
H12	5.8543	6.8916	4.5545	3.4275	2.0912	1.0729	5.9734	4.7738	3.7355	2.4184	1.8296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.029	C1	C3	H8	116.716
O2	C1	C3	124.172	O2	C1	H7	120.593
C3	C1	H7	115.234	C3	C4	C5	124.600
C3	C4	H9	119.013	C4	C3	H8	122.255
C4	C5	C6	123.175	C4	C5	H10	116.808
C5	C4	H9	116.388	C5	C6	H11	121.664
C5	C6	H12	121.495	C6	C5	H10	120.017
H11	C6	H12	116.841

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/6-311+G(3df,2p)

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	0.434
2	O	-0.804
3	C	-0.210
4	C	0.307
5	C	-0.052
6	C	-0.367
7	H	0.094
8	H	0.120
9	H	0.109
10	H	0.112
11	H	0.122
12	H	0.135

	x	y	z	Total
	0.822	4.205	0.000	4.284
CHELPG
AIM
ESP

	x	y	z
x	8.439	2.388	0.000
y	2.388	17.246	0.000
z	0.000	0.000	6.113

<r²>	239.345
(<r²>)^1/2	15.471

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)