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	hartrees
Energy at 0K	-271.708592
Energy at 298.15K	-271.719197
HF Energy	-271.708592
Nuclear repulsion energy	230.179142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	2997	42.47
2	A'	2987	2941	37.61
3	A'	2973	2928	28.70
4	A'	2956	2911	31.72
5	A'	2940	2895	25.63
6	A'	2776	2734	186.62
7	A'	1747	1721	171.55
8	A'	1480	1457	7.44
9	A'	1465	1443	0.45
10	A'	1456	1434	0.82
11	A'	1413	1391	16.66
12	A'	1384	1363	9.49
13	A'	1383	1362	2.42
14	A'	1370	1349	4.14
15	A'	1339	1318	17.28
16	A'	1260	1240	4.57
17	A'	1112	1095	9.67
18	A'	1047	1031	0.83
19	A'	1014	999	3.61
20	A'	899	885	0.41
21	A'	867	853	17.34
22	A'	677	667	10.84
23	A'	389	383	2.34
24	A'	286	281	3.54
25	A'	133	131	4.91
26	A"	3039	2993	74.12
27	A"	3024	2977	16.05
28	A"	2981	2935	8.37
29	A"	2961	2915	9.38
30	A"	1468	1446	6.58
31	A"	1311	1291	0.21
32	A"	1287	1268	0.08
33	A"	1214	1195	0.07
34	A"	1130	1113	0.31
35	A"	960	945	0.46
36	A"	840	827	0.07
37	A"	730	719	1.99
38	A"	644	635	2.90
39	A"	223	220	0.00
40	A"	168	165	1.08
41	A"	102	100	0.77
42	A"	58	58	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.854	-2.056	0.000
C2	-0.332	-1.125	0.000
C3	0.000	0.364	0.000
C4	-1.248	1.250	0.000
C5	-0.915	2.743	0.000
O6	2.016	-1.713	0.000
H7	0.586	-3.142	0.000
H8	-0.951	-1.400	0.870
H9	-0.951	-1.400	-0.870
H10	0.620	0.594	-0.874
H11	0.620	0.594	0.874
H12	-1.864	1.010	0.878
H13	-1.864	1.010	-0.878
H14	-1.822	3.357	0.000
H15	-0.327	3.015	-0.884
H16	-0.327	3.015	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5081	2.5664	3.9181	5.1155	1.2113	1.1183	2.1082	2.1082	2.8007	2.8007	4.1907	4.1907	6.0384	5.2811	5.2811
C2	1.5081		1.5251	2.5455	3.9119	2.4204	2.2162	1.1021	1.1021	2.1508	2.1508	2.7705	2.7705	4.7227	4.2327	4.2327
C3	2.5664	1.5251		1.5308	2.5496	2.8944	3.5544	2.1840	2.1840	1.0963	1.0963	2.1592	2.1592	3.5040	2.8134	2.8134
C4	3.9181	2.5455	1.5308		1.5300	4.4085	4.7596	2.8047	2.8047	2.1645	2.1645	1.0986	1.0986	2.1834	2.1779	2.1779
C5	5.1155	3.9119	2.5496	1.5300		5.3341	6.0738	4.2336	4.2336	2.7823	2.7823	2.1618	2.1618	1.0948	1.0959	1.0959
O6	1.2113	2.4204	2.8944	4.4085	5.3341		2.0213	3.1071	3.1071	2.8348	2.8348	4.8207	4.8207	6.3588	5.3500	5.3500
H7	1.1183	2.2162	3.5544	4.7596	6.0738	2.0213		2.4804	2.4804	3.8372	3.8372	4.9003	4.9003	6.9304	6.2863	6.2863
H8	2.1082	1.1021	2.1840	2.8047	4.2336	3.1071	2.4804		1.7392	3.0796	2.5384	2.5773	3.1138	4.9131	4.7906	4.4582
H9	2.1082	1.1021	2.1840	2.8047	4.2336	3.1071	2.4804	1.7392		2.5384	3.0796	3.1138	2.5773	4.9131	4.4582	4.7906
H10	2.8007	2.1508	1.0963	2.1645	2.7823	2.8348	3.8372	3.0796	2.5384		1.7484	3.0680	2.5185	3.7896	2.5991	3.1379
H11	2.8007	2.1508	1.0963	2.1645	2.7823	2.8348	3.8372	2.5384	3.0796	1.7484		2.5185	3.0680	3.7896	3.1379	2.5991
H12	4.1907	2.7705	2.1592	1.0986	2.1618	4.8207	4.9003	2.5773	3.1138	3.0680	2.5185		1.7556	2.5054	3.0793	2.5256
H13	4.1907	2.7705	2.1592	1.0986	2.1618	4.8207	4.9003	3.1138	2.5773	2.5185	3.0680	1.7556		2.5054	2.5256	3.0793
H14	6.0384	4.7227	3.5040	2.1834	1.0948	6.3588	6.9304	4.9131	4.9131	3.7896	3.7896	2.5054	2.5054		1.7704	1.7704
H15	5.2811	4.2327	2.8134	2.1779	1.0959	5.3500	6.2863	4.7906	4.4582	2.5991	3.1379	3.0793	2.5256	1.7704		1.7678
H16	5.2811	4.2327	2.8134	2.1779	1.0959	5.3500	6.2863	4.4582	4.7906	3.1379	2.5991	2.5256	3.0793	1.7704	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.573	C1	C2	H8	106.702
C1	C2	H9	106.702	C2	C1	O6	125.402
C2	C1	H7	114.271	C2	C3	C4	112.807
C2	C3	H10	109.164	C2	C3	H11	109.164
C3	C2	H8	111.450	C3	C2	H9	111.450
C3	C4	C5	112.812	C3	C4	H12	109.299
C3	C4	H13	109.299	C4	C3	H10	109.850
C4	C3	H11	109.850	C4	C5	H14	111.494
C4	C5	H15	110.999	C4	C5	H16	110.999
C5	C4	H12	109.564	C5	C4	H13	109.564
O6	C1	H7	120.327	H8	C2	H9	104.197
H10	C3	H11	105.761	H12	C4	H13	106.078
H14	C5	H15	107.828	H14	C5	H16	107.828
H15	C5	H16	107.522

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.024
2	C	-0.124
3	C	0.177
4	C	-0.104
5	C	-0.588
6	O	-0.669
7	H	0.272
8	H	0.127
9	H	0.127
10	H	0.094
11	H	0.094
12	H	0.093
13	H	0.093
14	H	0.098
15	H	0.143
16	H	0.143

	x	y	z	Total
	-2.711	0.063	0.000	2.712
CHELPG
AIM
ESP

	x	y	z
x	10.719	-0.656	0.000
y	-0.656	12.108	0.000
z	0.000	0.000	8.303

<r²>	254.453
(<r²>)^1/2	15.952

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)