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	hartrees
Energy at 0K	-271.704739
Energy at 298.15K	-271.715329
Nuclear repulsion energy	228.513541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3009	3002	52.20
2	A'	2960	2952	48.33
3	A'	2950	2943	24.54
4	A'	2930	2923	33.39
5	A'	2913	2906	23.19
6	A'	2739	2733	217.77
7	A'	1736	1732	143.64
8	A'	1490	1487	8.60
9	A'	1475	1472	0.86
10	A'	1464	1461	0.92
11	A'	1425	1422	18.97
12	A'	1390	1387	2.54
13	A'	1382	1378	8.67
14	A'	1364	1360	2.81
15	A'	1334	1330	15.87
16	A'	1256	1253	6.50
17	A'	1101	1098	11.09
18	A'	1029	1027	1.17
19	A'	999	996	3.38
20	A'	890	888	0.11
21	A'	852	850	17.33
22	A'	670	669	10.14
23	A'	384	383	2.32
24	A'	283	282	3.57
25	A'	134	134	4.74
26	A"	3008	3000	93.25
27	A"	2989	2982	21.12
28	A"	2948	2941	9.23
29	A"	2927	2920	13.13
30	A"	1481	1477	8.20
31	A"	1312	1309	0.23
32	A"	1289	1286	0.11
33	A"	1212	1209	0.04
34	A"	1127	1125	0.19
35	A"	958	956	0.69
36	A"	838	836	0.07
37	A"	730	728	1.95
38	A"	652	650	3.42
39	A"	227	226	0.00
40	A"	180	179	0.79
41	A"	108	108	0.81
42	A"	62	62	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.840	-2.083	0.000
C2	-0.353	-1.138	0.000
C3	0.000	0.359	0.000
C4	-1.241	1.278	0.000
C5	-0.884	2.778	0.000
O6	2.008	-1.742	0.000
H7	0.568	-3.175	0.000
H8	-0.979	-1.407	0.874
H9	-0.979	-1.407	-0.874
H10	0.630	0.580	-0.877
H11	0.630	0.580	0.877
H12	-1.866	1.050	0.881
H13	-1.866	1.050	-0.881
H14	-1.787	3.406	0.000
H15	-0.291	3.049	-0.887
H16	-0.291	3.049	0.887

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5226	2.5831	3.9533	5.1579	1.2164	1.1246	2.1283	2.1283	2.8125	2.8125	4.2335	4.2335	6.0859	5.3298	5.3298
C2	1.5226		1.5385	2.5738	3.9517	2.4371	2.2352	1.1077	1.1077	2.1654	2.1654	2.8026	2.8026	4.7650	4.2803	4.2803
C3	2.5831	1.5385		1.5439	2.5750	2.9064	3.5792	2.2001	2.2001	1.1021	1.1021	2.1766	2.1766	3.5323	2.8471	2.8471
C4	3.9533	2.5738	1.5439		1.5419	4.4356	4.8058	2.8354	2.8354	2.1804	2.1804	1.1042	1.1042	2.1973	2.1968	2.1968
C5	5.1579	3.9517	2.5750	1.5419		5.3658	6.1269	4.2760	4.2760	2.8086	2.8086	2.1739	2.1739	1.1003	1.1011	1.1011
O6	1.2164	2.4371	2.9064	4.4356	5.3658		2.0309	3.1296	3.1296	2.8397	2.8397	4.8563	4.8563	6.3958	5.3875	5.3875
H7	1.1246	2.2352	3.5792	4.8058	6.1269	2.0309		2.5061	2.5061	3.8567	3.8567	4.9550	4.9550	6.9894	6.3448	6.3448
H8	2.1283	1.1077	2.2001	2.8354	4.2760	3.1296	2.5061		1.7478	3.0987	2.5565	2.6126	3.1473	4.9579	4.8402	4.5083
H9	2.1283	1.1077	2.2001	2.8354	4.2760	3.1296	2.5061	1.7478		2.5565	3.0987	3.1473	2.6126	4.9579	4.5083	4.8402
H10	2.8125	2.1654	1.1021	2.1804	2.8086	2.8397	3.8567	3.0987	2.5565		1.7542	3.0890	2.5398	3.8202	2.6344	3.1707
H11	2.8125	2.1654	1.1021	2.1804	2.8086	2.8397	3.8567	2.5565	3.0987	1.7542		2.5398	3.0890	3.8202	3.1707	2.6344
H12	4.2335	2.8026	2.1766	1.1042	2.1739	4.8563	4.9550	2.6126	3.1473	3.0890	2.5398		1.7621	2.5164	3.0989	2.5447
H13	4.2335	2.8026	2.1766	1.1042	2.1739	4.8563	4.9550	3.1473	2.6126	2.5398	3.0890	1.7621		2.5164	2.5447	3.0989
H14	6.0859	4.7650	3.5323	2.1973	1.1003	6.3958	6.9894	4.9579	4.9579	3.8202	3.8202	2.5164	2.5164		1.7759	1.7759
H15	5.3298	4.2803	2.8471	2.1968	1.1011	5.3875	6.3448	4.8402	4.5083	2.6344	3.1707	3.0989	2.5447	1.7759		1.7749
H16	5.3298	4.2803	2.8471	2.1968	1.1011	5.3875	6.3448	4.5083	4.8402	3.1707	2.6344	2.5447	3.0989	1.7759	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.102	C1	C2	H8	106.971
C1	C2	H9	106.971	C2	C1	O6	125.329
C2	C1	H7	114.372	C2	C3	C4	113.231
C2	C3	H10	109.063	C2	C3	H11	109.063
C3	C2	H8	111.456	C3	C2	H9	111.456
C3	C4	C5	113.122	C3	C4	H12	109.434
C3	C4	H13	109.434	C4	C3	H10	109.858
C4	C3	H11	109.858	C4	C5	H14	111.429
C4	C5	H15	111.349	C4	C5	H16	111.349
C5	C4	H12	109.365	C5	C4	H13	109.365
O6	C1	H7	120.300	H8	C2	H9	104.179
H10	C3	H11	105.470	H12	C4	H13	105.863
H14	C5	H15	107.550	H14	C5	H16	107.550
H15	C5	H16	107.405

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: BLYP/6-311G*

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	0.103
2	C	-0.452
3	C	-0.369
4	C	-0.369
5	C	-0.583
6	O	-0.249
7	H	0.139
8	H	0.211
9	H	0.211
10	H	0.200
11	H	0.200
12	H	0.186
13	H	0.186
14	H	0.197
15	H	0.195
16	H	0.195

	x	y	z	Total
	-2.469	-0.041	0.000	2.469
CHELPG
AIM
ESP

	x	y	z
x	9.458	-0.501	0.000
y	-0.501	10.771	0.000
z	0.000	0.000	7.320

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)