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	hartrees
Energy at 0K	-271.472840
Energy at 298.15K	-271.483437
Nuclear repulsion energy	229.726246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3005	42.02
2	A'	2973	2942	43.46
3	A'	2964	2933	24.01
4	A'	2945	2914	29.36
5	A'	2930	2899	22.60
6	A'	2759	2731	207.64
7	A'	1763	1744	146.20
8	A'	1476	1461	10.33
9	A'	1460	1445	1.89
10	A'	1449	1434	0.89
11	A'	1410	1396	18.75
12	A'	1376	1362	9.95
13	A'	1375	1360	3.99
14	A'	1361	1347	5.74
15	A'	1325	1311	17.16
16	A'	1242	1229	7.94
17	A'	1109	1097	11.51
18	A'	1056	1045	0.35
19	A'	1022	1012	1.38
20	A'	901	892	0.54
21	A'	870	861	16.90
22	A'	678	671	10.40
23	A'	386	382	1.98
24	A'	282	279	3.79
25	A'	132	130	4.83
26	A"	3032	3000	69.47
27	A"	3010	2979	25.65
28	A"	2970	2940	7.14
29	A"	2951	2920	10.15
30	A"	1467	1452	9.93
31	A"	1303	1289	0.24
32	A"	1280	1267	0.08
33	A"	1201	1189	0.01
34	A"	1119	1107	0.26
35	A"	951	941	0.81
36	A"	830	822	0.17
37	A"	723	715	2.59
38	A"	642	635	4.44
39	A"	229	226	0.00
40	A"	187	185	0.68
41	A"	109	108	0.89
42	A"	60	59	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.822	-2.072	0.000
C2	-0.360	-1.130	0.000
C3	0.000	0.354	0.000
C4	-1.227	1.273	0.000
C5	-0.859	2.759	0.000
O6	1.987	-1.730	0.000
H7	0.550	-3.164	0.000
H8	-0.989	-1.397	0.873
H9	-0.989	-1.397	-0.873
H10	0.634	0.572	-0.877
H11	0.634	0.572	0.877
H12	-1.855	1.047	0.882
H13	-1.855	1.047	-0.882
H14	-1.755	3.399	0.000
H15	-0.262	3.024	-0.888
H16	-0.262	3.024	0.888

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5115	2.5611	3.9221	5.1147	1.2144	1.1260	2.1208	2.1208	2.7912	2.7912	4.2035	4.2035	6.0473	5.2844	5.2844
C2	1.5115		1.5269	2.5541	3.9205	2.4228	2.2293	1.1091	1.1091	2.1569	2.1569	2.7839	2.7839	4.7388	4.2484	4.2484
C3	2.5611	1.5269		1.5327	2.5538	2.8793	3.5613	2.1929	2.1929	1.1039	1.1039	2.1676	2.1676	3.5147	2.8256	2.8256
C4	3.9221	2.5541	1.5327		1.5307	4.3982	4.7801	2.8195	2.8195	2.1734	2.1734	1.1058	1.1058	2.1909	2.1872	2.1872
C5	5.1147	3.9205	2.5538	1.5307		5.3150	6.0888	4.2490	4.2490	2.7900	2.7900	2.1675	2.1675	1.1012	1.1023	1.1023
O6	1.2144	2.4228	2.8793	4.3982	5.3150		2.0304	3.1197	3.1197	2.8099	2.8099	4.8217	4.8217	6.3490	5.3330	5.3330
H7	1.1260	2.2293	3.5613	4.7801	6.0888	2.0304		2.5013	2.5013	3.8385	3.8385	4.9296	4.9296	6.9568	6.3041	6.3041
H8	2.1208	1.1091	2.1929	2.8195	4.2490	3.1197	2.5013		1.7467	3.0945	2.5519	2.5933	3.1312	4.9351	4.8142	4.4805
H9	2.1208	1.1091	2.1929	2.8195	4.2490	3.1197	2.5013	1.7467		2.5519	3.0945	3.1312	2.5933	4.9351	4.4805	4.8142
H10	2.7912	2.1569	1.1039	2.1734	2.7900	2.8099	3.8385	3.0945	2.5519		1.7541	3.0844	2.5340	3.8043	2.6108	3.1513
H11	2.7912	2.1569	1.1039	2.1734	2.7900	2.8099	3.8385	2.5519	3.0945	1.7541		2.5340	3.0844	3.8043	3.1513	2.6108
H12	4.2035	2.7839	2.1676	1.1058	2.1675	4.8217	4.9296	2.5933	3.1312	3.0844	2.5340		1.7631	2.5136	3.0942	2.5385
H13	4.2035	2.7839	2.1676	1.1058	2.1675	4.8217	4.9296	3.1312	2.5933	2.5340	3.0844	1.7631		2.5136	2.5385	3.0942
H14	6.0473	4.7388	3.5147	2.1909	1.1012	6.3490	6.9568	4.9351	4.9351	3.8043	3.8043	2.5136	2.5136		1.7773	1.7773
H15	5.2844	4.2484	2.8256	2.1872	1.1023	5.3330	6.3041	4.8142	4.4805	2.6108	3.1513	3.0942	2.5385	1.7773		1.7756
H16	5.2844	4.2484	2.8256	2.1872	1.1023	5.3330	6.3041	4.4805	4.8142	3.1513	2.6108	2.5385	3.0942	1.7773	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.901	C1	C2	H8	107.052
C1	C2	H9	107.052	C2	C1	O6	125.096
C2	C1	H7	114.602	C2	C3	C4	113.188
C2	C3	H10	109.086	C2	C3	H11	109.086
C3	C2	H8	111.611	C3	C2	H9	111.611
C3	C4	C5	112.948	C3	C4	H12	109.410
C3	C4	H13	109.410	C4	C3	H10	109.973
C4	C3	H11	109.973	C4	C5	H14	111.660
C4	C5	H15	111.301	C4	C5	H16	111.301
C5	C4	H12	109.544	C5	C4	H13	109.544
O6	C1	H7	120.302	H8	C2	H9	103.893
H10	C3	H11	105.222	H12	C4	H13	105.730
H14	C5	H15	107.530	H14	C5	H16	107.530
H15	C5	H16	107.299

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/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	0.102
2	C	-0.506
3	C	-0.417
4	C	-0.419
5	C	-0.636
6	O	-0.248
7	H	0.151
8	H	0.233
9	H	0.233
10	H	0.222
11	H	0.222
12	H	0.207
13	H	0.207
14	H	0.217
15	H	0.215
16	H	0.215

	x	y	z	Total
	-2.477	-0.023	0.000	2.477
CHELPG
AIM
ESP

	x	y	z
x	9.434	-0.480	0.000
y	-0.480	10.725	0.000
z	0.000	0.000	7.290

<r²>	254.389
(<r²>)^1/2	15.950

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)