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	hartrees
Energy at 0K	-271.342624
Energy at 298.15K	-271.353309
Nuclear repulsion energy	228.488581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3022	38.47
2	A'	2983	2942	37.57
3	A'	2976	2935	21.99
4	A'	2954	2913	28.59
5	A'	2937	2897	26.65
6	A'	2840	2801	163.91
7	A'	1678	1655	101.11
8	A'	1509	1488	9.74
9	A'	1495	1474	1.23
10	A'	1486	1466	1.10
11	A'	1444	1424	22.79
12	A'	1412	1392	4.24
13	A'	1396	1377	7.85
14	A'	1370	1351	1.77
15	A'	1346	1327	14.63
16	A'	1271	1254	11.43
17	A'	1126	1111	15.05
18	A'	1075	1061	0.48
19	A'	1039	1025	1.07
20	A'	920	907	0.96
21	A'	892	880	15.57
22	A'	680	670	9.41
23	A'	393	387	2.18
24	A'	287	283	4.12
25	A'	135	134	5.53
26	A"	3058	3016	60.43
27	A"	3031	2989	26.70
28	A"	2988	2947	8.05
29	A"	2966	2926	7.66
30	A"	1497	1477	9.14
31	A"	1310	1292	0.22
32	A"	1291	1273	0.00
33	A"	1223	1206	0.00
34	A"	1139	1123	0.37
35	A"	970	956	1.15
36	A"	853	842	0.49
37	A"	749	739	2.95
38	A"	677	668	6.76
39	A"	229	226	0.00
40	A"	181	179	0.50
41	A"	108	106	1.12
42	A"	65	64	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.809	-2.082	0.000
C2	-0.372	-1.139	0.000
C3	0.000	0.350	0.000
C4	-1.231	1.278	0.000
C5	-0.850	2.769	0.000
O6	2.003	-1.725	0.000
H7	0.545	-3.170	0.000
H8	-1.003	-1.395	0.879
H9	-1.003	-1.395	-0.879
H10	0.633	0.566	-0.882
H11	0.633	0.566	0.882
H12	-1.859	1.054	0.886
H13	-1.859	1.054	-0.886
H14	-1.745	3.415	0.000
H15	-0.249	3.024	-0.891
H16	-0.249	3.024	0.891

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5111	2.5633	3.9307	5.1269	1.2467	1.1197	2.1282	2.1282	2.7969	2.7969	4.2118	4.2118	6.0616	5.2902	5.2902
C2	1.5111		1.5348	2.5650	3.9369	2.4459	2.2285	1.1123	1.1123	2.1669	2.1669	2.7941	2.7941	4.7565	4.2589	4.2589
C3	2.5633	1.5348		1.5413	2.5638	2.8837	3.5624	2.1964	2.1964	1.1070	1.1070	2.1763	2.1763	3.5269	2.8294	2.8294
C4	3.9307	2.5650	1.5413		1.5386	4.4127	4.7895	2.8227	2.8227	2.1817	2.1817	1.1090	1.1090	2.1981	2.1924	2.1924
C5	5.1269	3.9369	2.5638	1.5386		5.3227	6.1007	4.2580	4.2580	2.7984	2.7984	2.1775	2.1775	1.1039	1.1051	1.1051
O6	1.2467	2.4459	2.8837	4.4127	5.3227		2.0536	3.1495	3.1495	2.8107	2.8107	4.8394	4.8394	6.3611	5.3304	5.3304
H7	1.1197	2.2285	3.5624	4.7895	6.1007	2.0536		2.5144	2.5144	3.8402	3.8402	4.9406	4.9406	6.9721	6.3081	6.3081
H8	2.1282	1.1123	2.1964	2.8227	4.2580	3.1495	2.5144		1.7584	3.1024	2.5542	2.5941	3.1379	4.9453	4.8195	4.4824
H9	2.1282	1.1123	2.1964	2.8227	4.2580	3.1495	2.5144	1.7584		2.5542	3.1024	3.1379	2.5941	4.9453	4.4824	4.8195
H10	2.7969	2.1669	1.1070	2.1817	2.7984	2.8107	3.8402	3.1024	2.5542		1.7635	3.0944	2.5396	3.8147	2.6113	3.1565
H11	2.7969	2.1669	1.1070	2.1817	2.7984	2.8107	3.8402	2.5542	3.1024	1.7635		2.5396	3.0944	3.8147	3.1565	2.6113
H12	4.2118	2.7941	2.1763	1.1090	2.1775	4.8394	4.9406	2.5941	3.1379	3.0944	2.5396		1.7725	2.5240	3.1033	2.5436
H13	4.2118	2.7941	2.1763	1.1090	2.1775	4.8394	4.9406	3.1379	2.5941	2.5396	3.0944	1.7725		2.5240	2.5436	3.1033
H14	6.0616	4.7565	3.5269	2.1981	1.1039	6.3611	6.9721	4.9453	4.9453	3.8147	3.8147	2.5240	2.5240		1.7851	1.7851
H15	5.2902	4.2589	2.8294	2.1924	1.1051	5.3304	6.3081	4.8195	4.4824	2.6113	3.1565	3.1033	2.5436	1.7851		1.7830
H16	5.2902	4.2589	2.8294	2.1924	1.1051	5.3304	6.3081	4.4824	4.8195	3.1565	2.6113	2.5436	3.1033	1.7851	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.606	C1	C2	H8	107.458
C1	C2	H9	107.458	C2	C1	O6	124.696
C2	C1	H7	114.985	C2	C3	C4	112.988
C2	C3	H10	109.145	C2	C3	H11	109.145
C3	C2	H8	111.138	C3	C2	H9	111.138
C3	C4	C5	112.694	C3	C4	H12	109.319
C3	C4	H13	109.319	C4	C3	H10	109.846
C4	C3	H11	109.846	C4	C5	H14	111.514
C4	C5	H15	110.986	C4	C5	H16	110.986
C5	C4	H12	109.595	C5	C4	H13	109.595
O6	C1	H7	120.319	H8	C2	H9	104.454
H10	C3	H11	105.603	H12	C4	H13	106.103
H14	C5	H15	107.820	H14	C5	H16	107.820
H15	C5	H16	107.543

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/6-31G

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	0.192
2	C	-0.369
3	C	-0.261
4	C	-0.280
5	C	-0.454
6	O	-0.355
7	H	0.117
8	H	0.176
9	H	0.176
10	H	0.161
11	H	0.161
12	H	0.141
13	H	0.141
14	H	0.149
15	H	0.152
16	H	0.152

	x	y	z	Total
	-2.748	-0.028	0.000	2.749
CHELPG
AIM
ESP

	x	y	z
x	8.828	-0.446	0.000
y	-0.446	9.576	0.000
z	0.000	0.000	6.680

<r²>	255.381
(<r²>)^1/2	15.981

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)