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	hartrees
Energy at 0K	-271.887353
Energy at 298.15K	-271.898100
HF Energy	-271.887353
Nuclear repulsion energy	230.821484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2975	37.59
2	A'	3036	2923	34.80
3	A'	3026	2912	22.06
4	A'	3008	2895	27.33
5	A'	2994	2882	20.59
6	A'	2863	2756	150.16
7	A'	1806	1739	168.15
8	A'	1512	1456	8.93
9	A'	1497	1441	0.43
10	A'	1489	1433	0.98
11	A'	1449	1395	16.19
12	A'	1420	1367	11.15
13	A'	1418	1365	2.75
14	A'	1404	1352	3.79
15	A'	1372	1321	15.00
16	A'	1289	1241	4.84
17	A'	1136	1093	10.19
18	A'	1068	1028	0.90
19	A'	1035	996	3.33
20	A'	917	883	0.48
21	A'	890	857	14.89
22	A'	691	665	13.39
23	A'	395	380	2.19
24	A'	291	280	3.90
25	A'	137	132	5.21
26	A"	3087	2971	65.60
27	A"	3070	2955	15.67
28	A"	3029	2916	7.11
29	A"	3012	2899	8.35
30	A"	1499	1443	7.17
31	A"	1334	1285	0.20
32	A"	1313	1264	0.09
33	A"	1241	1194	0.05
34	A"	1162	1118	0.22
35	A"	983	946	0.53
36	A"	861	829	0.08
37	A"	749	721	1.92
38	A"	669	644	3.02
39	A"	234	225	0.00
40	A"	179	172	1.38
41	A"	110	106	1.01
42	A"	69	66	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.840	-2.062	0.000
C2	-0.343	-1.130	0.000
C3	0.000	0.357	0.000
C4	-1.236	1.259	0.000
C5	-0.890	2.748	0.000
O6	1.994	-1.713	0.000
H7	0.591	-3.143	0.000
H8	-0.958	-1.398	0.869
H9	-0.958	-1.398	-0.869
H10	0.621	0.580	-0.871
H11	0.621	0.580	0.871
H12	-1.853	1.029	0.874
H13	-1.853	1.029	-0.874
H14	-1.787	3.368	0.000
H15	-0.302	3.014	-0.881
H16	-0.302	3.014	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5065	2.5606	3.9166	5.1114	1.2055	1.1093	2.1044	2.1044	2.7905	2.7905	4.1918	4.1918	6.0325	5.2766	5.2766
C2	1.5065		1.5261	2.5504	3.9162	2.4088	2.2188	1.0971	1.0971	2.1478	2.1478	2.7757	2.7757	4.7244	4.2367	4.2367
C3	2.5606	1.5261		1.5302	2.5511	2.8736	3.5491	2.1797	2.1797	1.0923	1.0923	2.1563	2.1563	3.5018	2.8153	2.8153
C4	3.9166	2.5504	1.5302		1.5286	4.3887	4.7657	2.8091	2.8091	2.1601	2.1601	1.0946	1.0946	2.1802	2.1743	2.1743
C5	5.1114	3.9162	2.5511	1.5286		5.3111	6.0738	4.2363	4.2363	2.7817	2.7817	2.1557	2.1557	1.0909	1.0917	1.0917
O6	1.2055	2.4088	2.8736	4.3887	5.3111		2.0039	3.0930	3.0930	2.8105	2.8105	4.8039	4.8039	6.3331	5.3275	5.3275
H7	1.1093	2.2188	3.5491	4.7657	6.0738	2.0039		2.4893	2.4893	3.8235	3.8235	4.9131	4.9131	6.9316	6.2829	6.2829
H8	2.1044	1.0971	2.1797	2.8091	4.2363	3.0930	2.4893		1.7372	3.0708	2.5308	2.5867	3.1191	4.9152	4.7910	4.4603
H9	2.1044	1.0971	2.1797	2.8091	4.2363	3.0930	2.4893	1.7372		2.5308	3.0708	3.1191	2.5867	4.9152	4.4603	4.7910
H10	2.7905	2.1478	1.0923	2.1601	2.7817	2.8105	3.8235	3.0708	2.5308		1.7410	3.0603	2.5141	3.7853	2.6026	3.1368
H11	2.7905	2.1478	1.0923	2.1601	2.7817	2.8105	3.8235	2.5308	3.0708	1.7410		2.5141	3.0603	3.7853	3.1368	2.6026
H12	4.1918	2.7757	2.1563	1.0946	2.1557	4.8039	4.9131	2.5867	3.1191	3.0603	2.5141		1.7486	2.4984	3.0702	2.5192
H13	4.1918	2.7757	2.1563	1.0946	2.1557	4.8039	4.9131	3.1191	2.5867	2.5141	3.0603	1.7486		2.4984	2.5192	3.0702
H14	6.0325	4.7244	3.5018	2.1802	1.0909	6.3331	6.9316	4.9152	4.9152	3.7853	3.7853	2.4984	2.4984		1.7627	1.7627
H15	5.2766	4.2367	2.8153	2.1743	1.0917	5.3275	6.2829	4.7910	4.4603	2.6026	3.1368	3.0702	2.5192	1.7627		1.7613
H16	5.2766	4.2367	2.8153	2.1743	1.0917	5.3275	6.2829	4.4603	4.7910	3.1368	2.6026	2.5192	3.0702	1.7627	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.203	C1	C2	H8	106.801
C1	C2	H9	106.801	C2	C1	O6	124.932
C2	C1	H7	115.201	C2	C3	C4	113.122
C2	C3	H10	109.098	C2	C3	H11	109.098
C3	C2	H8	111.337	C3	C2	H9	111.337
C3	C4	C5	113.034	C3	C4	H12	109.353
C3	C4	H13	109.353	C4	C3	H10	109.785
C4	C3	H11	109.785	C4	C5	H14	111.575
C4	C5	H15	111.055	C4	C5	H16	111.055
C5	C4	H12	109.418	C5	C4	H13	109.418
O6	C1	H7	119.867	H8	C2	H9	104.693
H10	C3	H11	105.680	H12	C4	H13	106.025
H14	C5	H15	107.718	H14	C5	H16	107.718
H15	C5	H16	107.537

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/Def2TZVPP

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	0.077
2	C	-0.069
3	C	-0.074
4	C	-0.074
5	C	-0.259
6	O	-0.268
7	H	0.065
8	H	0.069
9	H	0.069
10	H	0.063
11	H	0.063
12	H	0.051
13	H	0.051
14	H	0.083
15	H	0.076
16	H	0.076

	x	y	z	Total
	-2.729	-0.037	0.000	2.730
CHELPG
AIM
ESP

	x	y	z
x	9.869	-0.574	0.000
y	-0.574	11.139	0.000
z	0.000	0.000	7.786

<r²>	253.355
(<r²>)^1/2	15.917

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)