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	hartrees
Energy at 0K	-271.708738
Energy at 298.15K	-271.719476
HF Energy	-271.708738
Nuclear repulsion energy	230.785415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2986	38.32
2	A'	3069	2922	29.58
3	A'	3050	2905	26.63
4	A'	3041	2896	39.44
5	A'	3031	2886	22.87
6	A'	2928	2788	140.83
7	A'	1853	1764	184.29
8	A'	1511	1439	10.46
9	A'	1498	1427	1.38
10	A'	1492	1421	0.95
11	A'	1458	1389	13.29
12	A'	1432	1363	14.15
13	A'	1430	1362	6.55
14	A'	1427	1359	7.51
15	A'	1384	1318	10.98
16	A'	1294	1233	5.02
17	A'	1148	1093	11.29
18	A'	1090	1038	0.56
19	A'	1056	1006	1.87
20	A'	931	886	0.94
21	A'	908	865	12.92
22	A'	697	664	13.25
23	A'	404	385	2.25
24	A'	298	284	4.33
25	A'	141	134	5.80
26	A"	3130	2981	68.33
27	A"	3117	2968	16.84
28	A"	3077	2931	8.16
29	A"	3065	2919	9.74
30	A"	1513	1440	9.89
31	A"	1341	1277	0.24
32	A"	1322	1259	0.14
33	A"	1244	1185	0.09
34	A"	1162	1107	0.25
35	A"	988	941	0.82
36	A"	864	823	0.19
37	A"	744	708	1.57
38	A"	661	630	3.54
39	A"	246	234	0.00
40	A"	160	153	1.46
41	A"	110	105	0.51
42	A"	53	51	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.841	-2.058	0.000
C2	-0.348	-1.131	0.000
C3	0.000	0.355	0.000
C4	-1.239	1.252	0.000
C5	-0.887	2.740	0.000
O6	1.996	-1.697	0.000
H7	0.601	-3.142	0.000
H8	-0.961	-1.398	0.873
H9	-0.961	-1.398	-0.873
H10	0.621	0.579	-0.875
H11	0.621	0.579	0.875
H12	-1.856	1.022	0.879
H13	-1.856	1.022	-0.879
H14	-1.786	3.364	0.000
H15	-0.297	3.003	-0.884
H16	-0.297	3.003	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5071	2.5547	3.9092	5.0995	1.2095	1.1105	2.1085	2.1085	2.7868	2.7868	4.1867	4.1867	6.0246	5.2614	5.2614
C2	1.5071		1.5259	2.5446	3.9086	2.4106	2.2235	1.1000	1.1000	2.1515	2.1515	2.7716	2.7716	4.7196	4.2275	4.2275
C3	2.5547	1.5259		1.5299	2.5451	2.8623	3.5479	2.1815	2.1815	1.0960	1.0960	2.1590	2.1590	3.4994	2.8074	2.8074
C4	3.9092	2.5446	1.5299		1.5287	4.3774	4.7640	2.8044	2.8044	2.1628	2.1628	1.0980	1.0980	2.1814	2.1755	2.1755
C5	5.0995	3.9086	2.5451	1.5287		5.2915	6.0674	4.2301	4.2301	2.7766	2.7766	2.1592	2.1592	1.0942	1.0953	1.0953
O6	1.2095	2.4106	2.8623	4.3774	5.2915		2.0077	3.0976	3.0976	2.7993	2.7993	4.7957	4.7957	6.3180	5.3032	5.3032
H7	1.1105	2.2235	3.5479	4.7640	6.0674	2.0077		2.4989	2.4989	3.8226	3.8226	4.9139	4.9139	6.9301	6.2724	6.2724
H8	2.1085	1.1000	2.1815	2.8044	4.2301	3.0976	2.4989		1.7457	3.0772	2.5329	2.5801	3.1184	4.9113	4.7851	4.4509
H9	2.1085	1.1000	2.1815	2.8044	4.2301	3.0976	2.4989	1.7457		2.5329	3.0772	3.1184	2.5801	4.9113	4.4509	4.7851
H10	2.7868	2.1515	1.0960	2.1628	2.7766	2.7993	3.8226	3.0772	2.5329		1.7491	3.0668	2.5164	3.7835	2.5914	3.1318
H11	2.7868	2.1515	1.0960	2.1628	2.7766	2.7993	3.8226	2.5329	3.0772	1.7491		2.5164	3.0668	3.7835	3.1318	2.5914
H12	4.1867	2.7716	2.1590	1.0980	2.1592	4.7957	4.9139	2.5801	3.1184	3.0668	2.5164		1.7570	2.5024	3.0761	2.5209
H13	4.1867	2.7716	2.1590	1.0980	2.1592	4.7957	4.9139	3.1184	2.5801	2.5164	3.0668	1.7570		2.5024	2.5209	3.0761
H14	6.0246	4.7196	3.4994	2.1814	1.0942	6.3180	6.9301	4.9113	4.9113	3.7835	3.7835	2.5024	2.5024		1.7696	1.7696
H15	5.2614	4.2275	2.8074	2.1755	1.0953	5.3032	6.2724	4.7851	4.4509	2.5914	3.1318	3.0761	2.5209	1.7696		1.7683
H16	5.2614	4.2275	2.8074	2.1755	1.0953	5.3032	6.2724	4.4509	4.7851	3.1318	2.5914	2.5209	3.0761	1.7696	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.768	C1	C2	H8	106.906
C1	C2	H9	106.906	C2	C1	O6	124.728
C2	C1	H7	115.469	C2	C3	C4	112.762
C2	C3	H10	109.184	C2	C3	H11	109.184
C3	C2	H8	111.323	C3	C2	H9	111.323
C3	C4	C5	112.635	C3	C4	H12	109.382
C3	C4	H13	109.382	C4	C3	H10	109.802
C4	C3	H11	109.802	C4	C5	H14	111.467
C4	C5	H15	110.935	C4	C5	H16	110.935
C5	C4	H12	109.485	C5	C4	H13	109.485
O6	C1	H7	119.803	H8	C2	H9	105.022
H10	C3	H11	105.869	H12	C4	H13	106.271
H14	C5	H15	107.845	H14	C5	H16	107.845
H15	C5	H16	107.653

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: wB97X-D/6-31+G**

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	0.074
2	C	-0.134
3	C	-0.395
4	C	-0.137
5	C	-0.604
6	O	-0.373
7	H	0.119
8	H	0.175
9	H	0.175
10	H	0.168
11	H	0.168
12	H	0.146
13	H	0.146
14	H	0.157
15	H	0.157
16	H	0.157

	x	y	z	Total
	-2.899	-0.151	0.000	2.903
CHELPG
AIM
ESP

	x	y	z
x	9.672	-0.390	0.000
y	-0.390	10.302	0.000
z	0.000	0.000	7.416

<r²>	252.201
(<r²>)^1/2	15.881

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)