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	hartrees
Energy at 0K	-270.285733
Energy at 298.15K	-270.296531
Nuclear repulsion energy	229.851444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2994	34.67
2	A'	3065	2948	25.36
3	A'	3046	2930	18.77
4	A'	3037	2921	19.83
5	A'	3023	2908	14.54
6	A'	2900	2789	158.34
7	A'	1739	1673	77.90
8	A'	1572	1512	7.58
9	A'	1556	1497	3.09
10	A'	1544	1486	1.18
11	A'	1505	1448	19.78
12	A'	1463	1407	4.26
13	A'	1442	1387	5.97
14	A'	1403	1350	1.45
15	A'	1382	1329	10.23
16	A'	1311	1261	16.34
17	A'	1146	1102	16.52
18	A'	1060	1019	2.05
19	A'	1022	984	1.98
20	A'	927	892	0.34
21	A'	887	853	15.14
22	A'	695	668	9.74
23	A'	400	385	2.30
24	A'	299	287	4.90
25	A'	142	137	5.11
26	A"	3116	2997	70.83
27	A"	3101	2983	1.28
28	A"	3062	2946	3.78
29	A"	3047	2931	5.42
30	A"	1566	1507	8.35
31	A"	1367	1315	0.17
32	A"	1350	1299	0.00
33	A"	1273	1224	0.00
34	A"	1185	1140	0.33
35	A"	1014	976	1.02
36	A"	885	851	0.58
37	A"	766	737	2.10
38	A"	695	669	6.98
39	A"	240	231	0.00
40	A"	194	186	0.65
41	A"	109	105	1.26
42	A"	51	49	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.776	-2.084	0.000
C2	-0.417	-1.149	0.000
C3	0.000	0.330	0.000
C4	-1.207	1.291	0.000
C5	-0.763	2.770	0.000
O6	1.948	-1.710	0.000
H7	0.506	-3.159	0.000
H8	-1.036	-1.386	0.880
H9	-1.036	-1.386	-0.880
H10	0.627	0.523	-0.879
H11	0.627	0.523	0.879
H12	-1.829	1.094	0.884
H13	-1.829	1.094	-0.884
H14	-1.629	3.442	0.000
H15	-0.158	2.989	-0.887
H16	-0.158	2.989	0.887

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5155	2.5354	3.9142	5.0918	1.2308	1.1084	2.1313	2.1313	2.7549	2.7549	4.2025	4.2025	6.0261	5.2334	5.2334
C2	1.5155		1.5371	2.5650	3.9344	2.4316	2.2117	1.1012	1.1012	2.1585	2.1585	2.7937	2.7937	4.7483	4.2400	4.2400
C3	2.5354	1.5371		1.5429	2.5564	2.8214	3.5256	2.1890	2.1890	1.0965	1.0965	2.1699	2.1699	3.5122	2.8072	2.8072
C4	3.9142	2.5650	1.5429		1.5438	4.3551	4.7685	2.8231	2.8231	2.1738	2.1738	1.0983	1.0983	2.1917	2.1838	2.1838
C5	5.0918	3.9344	2.5564	1.5438		5.2372	6.0632	4.2566	4.2566	2.7846	2.7846	2.1736	2.1736	1.0955	1.0962	1.0962
O6	1.2308	2.4316	2.8214	4.3551	5.2372		2.0441	3.1282	3.1282	2.7399	2.7399	4.7867	4.7867	6.2723	5.2256	5.2256
H7	1.1084	2.2117	3.5256	4.7685	6.0632	2.0441		2.5091	2.5091	3.7872	3.7872	4.9315	4.9315	6.9375	6.2467	6.2467
H8	2.1313	1.1012	2.1890	2.8231	4.2566	3.1282	2.5091		1.7599	3.0824	2.5314	2.6035	3.1446	4.9430	4.7990	4.4617
H9	2.1313	1.1012	2.1890	2.8231	4.2566	3.1282	2.5091	1.7599		2.5314	3.0824	3.1446	2.6035	4.9430	4.4617	4.7990
H10	2.7549	2.1585	1.0965	2.1738	2.7846	2.7399	3.7872	3.0824	2.5314		1.7576	3.0760	2.5211	3.7920	2.5877	3.1329
H11	2.7549	2.1585	1.0965	2.1738	2.7846	2.7399	3.7872	2.5314	3.0824	1.7576		2.5211	3.0760	3.7920	3.1329	2.5877
H12	4.2025	2.7937	2.1699	1.0983	2.1736	4.7867	4.9315	2.6035	3.1446	3.0760	2.5211		1.7673	2.5167	3.0850	2.5261
H13	4.2025	2.7937	2.1699	1.0983	2.1736	4.7867	4.9315	3.1446	2.6035	2.5211	3.0760	1.7673		2.5167	2.5261	3.0850
H14	6.0261	4.7483	3.5122	2.1917	1.0955	6.2723	6.9375	4.9430	4.9430	3.7920	3.7920	2.5167	2.5167		1.7763	1.7763
H15	5.2334	4.2400	2.8072	2.1838	1.0962	5.2256	6.2467	4.7990	4.4617	2.5877	3.1329	3.0850	2.5261	1.7763		1.7746
H16	5.2334	4.2400	2.8072	2.1838	1.0962	5.2256	6.2467	4.4617	4.7990	3.1329	2.5877	2.5261	3.0850	1.7763	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.312	C1	C2	H8	108.035
C1	C2	H9	108.035	C2	C1	O6	124.273
C2	C1	H7	113.999	C2	C3	C4	112.771
C2	C3	H10	108.936	C2	C3	H11	108.936
C3	C2	H8	111.055	C3	C2	H9	111.055
C3	C4	C5	111.830	C3	C4	H12	109.327
C3	C4	H13	109.327	C4	C3	H10	109.734
C4	C3	H11	109.734	C4	C5	H14	111.143
C4	C5	H15	110.479	C4	C5	H16	110.479
C5	C4	H12	109.553	C5	C4	H13	109.553
O6	C1	H7	121.728	H8	C2	H9	106.085
H10	C3	H11	106.533	H12	C4	H13	107.135
H14	C5	H15	108.281	H14	C5	H16	108.281
H15	C5	H16	108.079

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/3-21G*

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	0.265
2	C	-0.495
3	C	-0.347
4	C	-0.382
5	C	-0.550
6	O	-0.413
7	H	0.156
8	H	0.216
9	H	0.216
10	H	0.202
11	H	0.202
12	H	0.184
13	H	0.184
14	H	0.186
15	H	0.189
16	H	0.189

	x	y	z	Total
	-2.398	-0.161	0.000	2.404
CHELPG
AIM
ESP

	x	y	z
x	7.930	-0.350	0.000
y	-0.350	8.828	0.000
z	0.000	0.000	6.171

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)