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	hartrees
Energy at 0K	-268.516227
Energy at 298.15K	-268.527408
Nuclear repulsion energy	231.511382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	2947	43.15
2	A'	3223	2919	21.61
3	A'	3196	2894	5.99
4	A'	3192	2891	61.29
5	A'	3189	2888	14.11
6	A'	3152	2855	101.98
7	A'	1918	1737	106.10
8	A'	1676	1518	8.00
9	A'	1662	1505	3.56
10	A'	1652	1496	1.50
11	A'	1618	1466	16.81
12	A'	1576	1427	4.92
13	A'	1558	1411	9.56
14	A'	1523	1379	0.66
15	A'	1499	1357	11.90
16	A'	1425	1290	18.61
17	A'	1228	1112	18.02
18	A'	1115	1010	4.32
19	A'	1075	973	2.14
20	A'	978	886	0.77
21	A'	943	854	7.02
22	A'	739	669	18.35
23	A'	426	386	2.77
24	A'	323	293	6.45
25	A'	156	141	6.47
26	A"	3270	2961	72.74
27	A"	3252	2945	9.67
28	A"	3216	2912	3.03
29	A"	3212	2909	7.28
30	A"	1673	1515	8.16
31	A"	1472	1333	0.13
32	A"	1455	1318	0.02
33	A"	1375	1245	0.05
34	A"	1286	1164	0.14
35	A"	1097	993	1.32
36	A"	958	867	0.38
37	A"	822	744	1.40
38	A"	751	680	6.00
39	A"	260	235	0.01
40	A"	192	174	2.50
41	A"	119	108	1.76
42	A"	77	70	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.819	-2.057	0.000
C2	-0.386	-1.152	0.000
C3	0.000	0.332	0.000
C4	-1.230	1.257	0.000
C5	-0.823	2.743	0.000
O6	1.964	-1.668	0.000
H7	0.591	-3.120	0.000
H8	-0.990	-1.393	0.872
H9	-0.990	-1.393	-0.872
H10	0.613	0.538	-0.870
H11	0.613	0.538	0.870
H12	-1.839	1.049	0.874
H13	-1.839	1.049	-0.874
H14	-1.696	3.385	0.000
H15	-0.230	2.976	-0.878
H16	-0.230	2.976	0.878

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5076	2.5256	3.8963	5.0730	1.2093	1.0873	2.1157	2.1157	2.7451	2.7451	4.1810	4.1810	5.9956	5.2153	5.2153
C2	1.5076		1.5334	2.5523	3.9192	2.4066	2.1978	1.0881	1.0881	2.1475	2.1475	2.7785	2.7785	4.7226	4.2228	4.2228
C3	2.5256	1.5334		1.5388	2.5475	2.8032	3.5025	2.1722	2.1722	1.0840	1.0840	2.1591	2.1591	3.4929	2.7952	2.7952
C4	3.8963	2.5523	1.5388		1.5406	4.3309	4.7410	2.8005	2.8005	2.1605	2.1605	1.0860	1.0860	2.1789	2.1733	2.1733
C5	5.0730	3.9192	2.5475	1.5406		5.2175	6.0313	4.2306	4.2306	2.7708	2.7708	2.1603	2.1603	1.0843	1.0847	1.0847
O6	1.2093	2.4066	2.8032	4.3309	5.2175		1.9985	3.0930	3.0930	2.7297	2.7297	4.7553	4.7553	6.2397	5.2104	5.2104
H7	1.0873	2.1978	3.5025	4.7410	6.0313	1.9985		2.4990	2.4990	3.7606	3.7606	4.9047	4.9047	6.8961	6.2133	6.2133
H8	2.1157	1.0881	2.1722	2.8005	4.2306	3.0930	2.4990		1.7443	3.0556	2.5102	2.5858	3.1204	4.9087	4.7676	4.4345
H9	2.1157	1.0881	2.1722	2.8005	4.2306	3.0930	2.4990	1.7443		2.5102	3.0556	3.1204	2.5858	4.9087	4.4345	4.7676
H10	2.7451	2.1475	1.0840	2.1605	2.7708	2.7297	3.7606	3.0556	2.5102		1.7403	3.0522	2.5045	3.7674	2.5789	3.1157
H11	2.7451	2.1475	1.0840	2.1605	2.7708	2.7297	3.7606	2.5102	3.0556	1.7403		2.5045	3.0522	3.7674	3.1157	2.5789
H12	4.1810	2.7785	2.1591	1.0860	2.1603	4.7553	4.9047	2.5858	3.1204	3.0522	2.5045		1.7487	2.4987	3.0614	2.5099
H13	4.1810	2.7785	2.1591	1.0860	2.1603	4.7553	4.9047	3.1204	2.5858	2.5045	3.0522	1.7487		2.4987	2.5099	3.0614
H14	5.9956	4.7226	3.4929	2.1789	1.0843	6.2397	6.8961	4.9087	4.9087	3.7674	3.7674	2.4987	2.4987		1.7573	1.7573
H15	5.2153	4.2228	2.7952	2.1733	1.0847	5.2104	6.2133	4.7676	4.4345	2.5789	3.1157	3.0614	2.5099	1.7573		1.7568
H16	5.2153	4.2228	2.7952	2.1733	1.0847	5.2104	6.2133	4.4345	4.7676	3.1157	2.5789	2.5099	3.0614	1.7573	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.301	C1	C2	H8	108.106
C1	C2	H9	108.106	C2	C1	O6	124.334
C2	C1	H7	114.795	C2	C3	C4	112.362
C2	C3	H10	109.062	C2	C3	H11	109.062
C3	C2	H8	110.772	C3	C2	H9	110.772
C3	C4	C5	111.638	C3	C4	H12	109.477
C3	C4	H13	109.477	C4	C3	H10	109.705
C4	C3	H11	109.705	C4	C5	H14	111.021
C4	C5	H15	110.552	C4	C5	H16	110.552
C5	C4	H12	109.449	C5	C4	H13	109.449
O6	C1	H7	120.871	H8	C2	H9	106.561
H10	C3	H11	106.783	H12	C4	H13	107.247
H14	C5	H15	108.231	H14	C5	H16	108.231
H15	C5	H16	108.156

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/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	0.364
2	C	-0.570
3	C	-0.385
4	C	-0.427
5	C	-0.582
6	O	-0.526
7	H	0.190
8	H	0.237
9	H	0.237
10	H	0.226
11	H	0.226
12	H	0.203
13	H	0.203
14	H	0.201
15	H	0.202
16	H	0.202

	x	y	z	Total
	-2.807	-0.412	0.000	2.837
CHELPG
AIM
ESP

	x	y	z
x	7.664	-0.214	0.000
y	-0.214	8.243	0.000
z	0.000	0.000	6.030

<r²>	249.347
(<r²>)^1/2	15.791

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)