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	hartrees
Energy at 0K	-271.431266
Energy at 298.15K	-271.441846
Nuclear repulsion energy	229.704323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3023	29.44
2	A'	2978	2948	36.18
3	A'	2972	2941	17.87
4	A'	2951	2921	21.07
5	A'	2935	2905	18.31
6	A'	2762	2734	173.18
7	A'	1773	1754	130.19
8	A'	1459	1444	4.78
9	A'	1442	1428	0.68
10	A'	1431	1416	1.34
11	A'	1394	1380	14.50
12	A'	1372	1358	9.15
13	A'	1360	1346	1.07
14	A'	1347	1333	4.99
15	A'	1313	1299	20.01
16	A'	1229	1217	2.69
17	A'	1105	1093	9.82
18	A'	1056	1045	0.47
19	A'	1020	1010	1.58
20	A'	899	890	1.50
21	A'	868	859	15.97
22	A'	673	666	10.15
23	A'	383	379	1.73
24	A'	278	275	3.78
25	A'	129	128	4.38
26	A"	3047	3015	43.27
27	A"	3021	2989	23.53
28	A"	2983	2952	6.04
29	A"	2962	2931	6.57
30	A"	1447	1432	5.92
31	A"	1284	1270	0.20
32	A"	1262	1249	0.05
33	A"	1191	1179	0.00
34	A"	1115	1103	0.07
35	A"	942	932	1.02
36	A"	823	815	0.10
37	A"	720	713	2.79
38	A"	639	632	3.35
39	A"	230	228	0.00
40	A"	190	188	0.52
41	A"	109	108	0.85
42	A"	61	60	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.816	-2.074	0.000
C2	-0.366	-1.132	0.000
C3	0.000	0.352	0.000
C4	-1.224	1.276	0.000
C5	-0.847	2.761	0.000
O6	1.981	-1.727	0.000
H7	0.538	-3.166	0.000
H8	-0.996	-1.400	0.874
H9	-0.996	-1.400	-0.874
H10	0.636	0.566	-0.878
H11	0.636	0.566	0.878
H12	-1.852	1.051	0.882
H13	-1.852	1.051	-0.882
H14	-1.740	3.406	0.000
H15	-0.247	3.019	-0.889
H16	-0.247	3.019	0.889

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5122	2.5598	3.9224	5.1135	1.2151	1.1268	2.1215	2.1215	2.7877	2.7877	4.2035	4.2035	6.0474	5.2785	5.2785
C2	1.5122		1.5282	2.5558	3.9224	2.4213	2.2261	1.1098	1.1098	2.1575	2.1575	2.7844	2.7844	4.7413	4.2466	4.2466
C3	2.5598	1.5282		1.5333	2.5538	2.8714	3.5588	2.1966	2.1966	1.1047	1.1047	2.1677	2.1677	3.5153	2.8222	2.8222
C4	3.9224	2.5558	1.5333		1.5320	4.3915	4.7785	2.8245	2.8245	2.1754	2.1754	1.1065	1.1065	2.1919	2.1869	2.1869
C5	5.1135	3.9224	2.5538	1.5320		5.3046	6.0867	4.2547	4.2547	2.7911	2.7911	2.1708	2.1708	1.1018	1.1032	1.1032
O6	1.2151	2.4213	2.8714	4.3915	5.3046		2.0380	3.1191	3.1191	2.7990	2.7990	4.8156	4.8156	6.3400	5.3175	5.3175
H7	1.1268	2.2261	3.5588	4.7785	6.0867	2.0380		2.4965	2.4965	3.8346	3.8346	4.9272	4.9272	6.9558	6.2977	6.2977
H8	2.1215	1.1098	2.1966	2.8245	4.2547	3.1191	2.4965		1.7474	3.0973	2.5545	2.5970	3.1349	4.9416	4.8164	4.4824
H9	2.1215	1.1098	2.1966	2.8245	4.2547	3.1191	2.4965	1.7474		2.5545	3.0973	3.1349	2.5970	4.9416	4.4824	4.8164
H10	2.7877	2.1575	1.1047	2.1754	2.7911	2.7990	3.8346	3.0973	2.5545		1.7557	3.0863	2.5352	3.8061	2.6075	3.1496
H11	2.7877	2.1575	1.1047	2.1754	2.7911	2.7990	3.8346	2.5545	3.0973	1.7557		2.5352	3.0863	3.8061	3.1496	2.6075
H12	4.2035	2.7844	2.1677	1.1065	2.1708	4.8156	4.9272	2.5970	3.1349	3.0863	2.5352		1.7645	2.5171	3.0963	2.5398
H13	4.2035	2.7844	2.1677	1.1065	2.1708	4.8156	4.9272	3.1349	2.5970	2.5352	3.0863	1.7645		2.5171	2.5398	3.0963
H14	6.0474	4.7413	3.5153	2.1919	1.1018	6.3400	6.9558	4.9416	4.9416	3.8061	3.8061	2.5171	2.5171		1.7807	1.7807
H15	5.2785	4.2466	2.8222	2.1869	1.1032	5.3175	6.2977	4.8164	4.4824	2.6075	3.1496	3.0963	2.5398	1.7807		1.7776
H16	5.2785	4.2466	2.8222	2.1869	1.1032	5.3175	6.2977	4.4824	4.8164	3.1496	2.6075	2.5398	3.0963	1.7807	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.688	C1	C2	H8	107.019
C1	C2	H9	107.019	C2	C1	O6	124.835
C2	C1	H7	114.242	C2	C3	C4	113.194
C2	C3	H10	109.001	C2	C3	H11	109.001
C3	C2	H8	111.768	C3	C2	H9	111.768
C3	C4	C5	112.838	C3	C4	H12	109.339
C3	C4	H13	109.339	C4	C3	H10	110.042
C4	C3	H11	110.042	C4	C5	H14	111.609
C4	C5	H15	111.127	C4	C5	H16	111.127
C5	C4	H12	109.663	C5	C4	H13	109.663
O6	C1	H7	120.923	H8	C2	H9	103.865
H10	C3	H11	105.246	H12	C4	H13	105.753
H14	C5	H15	107.717	H14	C5	H16	107.717
H15	C5	H16	107.350

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.124
2	C	-0.312
3	C	-0.174
4	C	-0.198
5	C	-0.413
6	O	-0.211
7	H	0.076
8	H	0.135
9	H	0.135
10	H	0.122
11	H	0.122
12	H	0.106
13	H	0.106
14	H	0.124
15	H	0.128
16	H	0.128

	x	y	z	Total
	-2.398	0.047	0.000	2.399
CHELPG
AIM
ESP

	x	y	z
x	9.057	-0.656	0.000
y	-0.656	10.446	0.000
z	0.000	0.000	7.074

<r²>	253.490
(<r²>)^1/2	15.921

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)