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	hartrees
Energy at 0K	-268.256296
Energy at 298.15K	-268.266625
Nuclear repulsion energy	227.591312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3099	1.45
2	A'	3375	2980	4.28
3	A'	3363	2969	1.77
4	A'	3343	2952	3.42
5	A'	3337	2947	2.27
6	A'	3188	2815	48.31
7	A'	1888	1667	36.00
8	A'	1697	1498	3.64
9	A'	1680	1484	0.89
10	A'	1665	1471	1.96
11	A'	1645	1453	5.52
12	A'	1578	1393	0.67
13	A'	1549	1368	0.15
14	A'	1492	1317	2.91
15	A'	1469	1297	30.64
16	A'	1376	1215	0.24
17	A'	1225	1082	9.64
18	A'	1166	1030	0.46
19	A'	1137	1004	1.22
20	A'	997	880	0.58
21	A'	952	840	8.99
22	A'	689	609	5.91
23	A'	405	357	0.67
24	A'	282	249	1.04
25	A'	129	114	1.69
26	A"	3511	3100	2.62
27	A"	3484	3077	2.90
28	A"	3467	3061	0.45
29	A"	3443	3041	0.07
30	A"	1684	1487	4.02
31	A"	1432	1265	0.01
32	A"	1409	1244	0.00
33	A"	1341	1184	0.07
34	A"	1213	1071	0.09
35	A"	1031	910	0.93
36	A"	897	792	0.55
37	A"	796	703	3.38
38	A"	730	644	7.83
39	A"	226	199	0.00
40	A"	154	136	0.34
41	A"	102	90	0.64
42	A"	55	48	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.808	-2.103	0.000
C2	-0.410	-1.139	0.000
C3	0.000	0.351	0.000
C4	-1.227	1.297	0.000
C5	-0.816	2.786	0.000
O6	2.001	-1.748	0.000
H7	0.506	-3.188	0.000
H8	-1.028	-1.371	0.885
H9	-1.028	-1.371	-0.885
H10	0.623	0.554	-0.885
H11	0.623	0.554	0.885
H12	-1.846	1.087	0.886
H13	-1.846	1.087	-0.886
H14	-1.704	3.433	0.000
H15	-0.217	3.023	-0.889
H16	-0.217	3.023	0.889

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5535	2.5838	3.9624	5.1517	1.2453	1.1258	2.1650	2.1650	2.8070	2.8070	4.2437	4.2437	6.0789	5.3029	5.3029
C2	1.5535		1.5451	2.5689	3.9454	2.4870	2.2449	1.1035	1.1035	2.1715	2.1715	2.7934	2.7934	4.7508	4.2600	4.2600
C3	2.5838	1.5451		1.5490	2.5679	2.9002	3.5751	2.1916	2.1916	1.1009	1.1009	2.1763	2.1763	3.5212	2.8244	2.8244
C4	3.9624	2.5689	1.5490		1.5443	4.4375	4.8081	2.8175	2.8175	2.1806	2.1806	1.1013	1.1013	2.1883	2.1883	2.1883
C5	5.1517	3.9454	2.5679	1.5443		5.3380	6.1184	4.2548	4.2548	2.7989	2.7989	2.1749	2.1749	1.0981	1.0980	1.0980
O6	1.2453	2.4870	2.9002	4.4375	5.3380		2.0756	3.1778	3.1778	2.8255	2.8255	4.8609	4.8609	6.3691	5.3363	5.3363
H7	1.1258	2.2449	3.5751	4.8081	6.1184	2.0756		2.5372	2.5372	3.8472	3.8472	4.9597	4.9597	6.9797	6.3159	6.3159
H8	2.1650	1.1035	2.1916	2.8175	4.2548	3.1778	2.5372		1.7690	3.0919	2.5356	2.5909	3.1381	4.9307	4.8070	4.4678
H9	2.1650	1.1035	2.1916	2.8175	4.2548	3.1778	2.5372	1.7690		2.5356	3.0919	3.1381	2.5909	4.9307	4.4678	4.8070
H10	2.8070	2.1715	1.1009	2.1806	2.7989	2.8255	3.8472	3.0919	2.5356		1.7696	3.0849	2.5259	3.8053	2.6079	3.1540
H11	2.8070	2.1715	1.1009	2.1806	2.7989	2.8255	3.8472	2.5356	3.0919	1.7696		2.5259	3.0849	3.8053	3.1540	2.6079
H12	4.2437	2.7934	2.1763	1.1013	2.1749	4.8609	4.9597	2.5909	3.1381	3.0849	2.5259		1.7722	2.5110	3.0905	2.5298
H13	4.2437	2.7934	2.1763	1.1013	2.1749	4.8609	4.9597	3.1381	2.5909	2.5259	3.0849	1.7722		2.5110	2.5298	3.0905
H14	6.0789	4.7508	3.5212	2.1883	1.0981	6.3691	6.9797	4.9307	4.9307	3.8053	3.8053	2.5110	2.5110		1.7798	1.7798
H15	5.3029	4.2600	2.8244	2.1883	1.0980	5.3363	6.3159	4.8070	4.4678	2.6079	3.1540	3.0905	2.5298	1.7798		1.7783
H16	5.3029	4.2600	2.8244	2.1883	1.0980	5.3363	6.3159	4.4678	4.8070	3.1540	2.6079	2.5298	3.0905	1.7798	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.995	C1	C2	H8	107.943
C1	C2	H9	107.943	C2	C1	O6	125.040
C2	C1	H7	112.857	C2	C3	C4	112.243
C2	C3	H10	109.148	C2	C3	H11	109.148
C3	C2	H8	110.568	C3	C2	H9	110.568
C3	C4	C5	112.225	C3	C4	H12	109.229
C3	C4	H13	109.229	C4	C3	H10	109.591
C4	C3	H11	109.591	C4	C5	H14	110.683
C4	C5	H15	110.688	C4	C5	H16	110.688
C5	C4	H12	109.445	C5	C4	H13	109.445
O6	C1	H7	122.102	H8	C2	H9	106.565
H10	C3	H11	106.977	H12	C4	H13	107.135
H14	C5	H15	108.273	H14	C5	H16	108.273
H15	C5	H16	108.142

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B1B95/STO-3G

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	0.087
2	C	-0.160
3	C	-0.136
4	C	-0.135
5	C	-0.227
6	O	-0.173
7	H	0.058
8	H	0.082
9	H	0.082
10	H	0.077
11	H	0.077
12	H	0.070
13	H	0.070
14	H	0.076
15	H	0.075
16	H	0.075

	x	y	z	Total
	-1.619	-0.115	0.000	1.623
CHELPG
AIM
ESP

<r²>	254.919
(<r²>)^1/2	15.966

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)