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	hartrees
Energy at 0K	-271.565252
Energy at 298.15K	-271.576033
HF Energy	-271.565252
Nuclear repulsion energy	231.840974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2996	33.08
2	A'	3052	2934	32.62
3	A'	3040	2922	22.22
4	A'	3025	2907	24.60
5	A'	3014	2897	19.90
6	A'	2881	2769	152.88
7	A'	1841	1769	162.27
8	A'	1504	1445	10.05
9	A'	1489	1431	0.73
10	A'	1480	1423	0.97
11	A'	1442	1386	12.76
12	A'	1416	1361	12.50
13	A'	1409	1354	5.35
14	A'	1406	1352	6.89
15	A'	1369	1316	15.02
16	A'	1280	1230	5.64
17	A'	1145	1101	10.55
18	A'	1089	1047	0.31
19	A'	1053	1012	1.57
20	A'	928	892	1.66
21	A'	902	867	13.87
22	A'	698	671	14.01
23	A'	396	380	1.86
24	A'	289	278	4.21
25	A'	135	129	5.19
26	A"	3111	2990	54.87
27	A"	3092	2972	18.47
28	A"	3052	2934	5.24
29	A"	3039	2920	7.45
30	A"	1491	1433	8.04
31	A"	1329	1277	0.20
32	A"	1308	1257	0.08
33	A"	1236	1187	0.01
34	A"	1160	1115	0.24
35	A"	979	941	0.64
36	A"	855	822	0.14
37	A"	743	714	2.50
38	A"	663	637	3.71
39	A"	234	225	0.00
40	A"	187	180	1.27
41	A"	112	107	1.12
42	A"	67	65	2.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.842	-2.044	0.000
C2	-0.347	-1.126	0.000
C3	0.000	0.351	0.000
C4	-1.233	1.243	0.000
C5	-0.883	2.724	0.000
O6	1.986	-1.683	0.000
H7	0.590	-3.126	0.000
H8	-0.960	-1.393	0.870
H9	-0.960	-1.393	-0.870
H10	0.620	0.574	-0.872
H11	0.620	0.574	0.872
H12	-1.848	1.013	0.876
H13	-1.848	1.013	-0.876
H14	-1.781	3.344	0.000
H15	-0.295	2.987	-0.881
H16	-0.295	2.987	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5020	2.5385	3.8867	5.0699	1.1990	1.1117	2.1041	2.1041	2.7679	2.7679	4.1645	4.1645	5.9923	5.2323	5.2323
C2	1.5020		1.5176	2.5293	3.8869	2.3985	2.2088	1.0973	1.0973	2.1414	2.1414	2.7556	2.7556	4.6945	4.2069	4.2069
C3	2.5385	1.5176		1.5215	2.5316	2.8428	3.5272	2.1731	2.1731	1.0929	1.0929	2.1491	2.1491	3.4828	2.7949	2.7949
C4	3.8867	2.5293	1.5215		1.5211	4.3498	4.7343	2.7897	2.7897	2.1540	2.1540	1.0947	1.0947	2.1713	2.1674	2.1674
C5	5.0699	3.8869	2.5316	1.5211		5.2585	6.0327	4.2086	4.2086	2.7644	2.7644	2.1503	2.1503	1.0912	1.0921	1.0921
O6	1.1990	2.3985	2.8428	4.3498	5.2585		2.0076	3.0852	3.0852	2.7787	2.7787	4.7677	4.7677	6.2819	5.2716	5.2716
H7	1.1117	2.2088	3.5272	4.7343	6.0327	2.0076		2.4825	2.4825	3.8017	3.8017	4.8828	4.8828	6.8911	6.2397	6.2397
H8	2.1041	1.0973	2.1731	2.7897	4.2086	3.0852	2.4825		1.7401	3.0661	2.5230	2.5647	3.1025	4.8861	4.7643	4.4307
H9	2.1041	1.0973	2.1731	2.7897	4.2086	3.0852	2.4825	1.7401		2.5230	3.0661	3.1025	2.5647	4.8861	4.4307	4.7643
H10	2.7679	2.1414	1.0929	2.1540	2.7644	2.7787	3.8017	3.0661	2.5230		1.7445	3.0556	2.5062	3.7681	2.5807	3.1201
H11	2.7679	2.1414	1.0929	2.1540	2.7644	2.7787	3.8017	2.5230	3.0661	1.7445		2.5062	3.0556	3.7681	3.1201	2.5807
H12	4.1645	2.7556	2.1491	1.0947	2.1503	4.7677	4.8828	2.5647	3.1025	3.0556	2.5062		1.7514	2.4911	3.0654	2.5118
H13	4.1645	2.7556	2.1491	1.0947	2.1503	4.7677	4.8828	3.1025	2.5647	2.5062	3.0556	1.7514		2.4911	2.5118	3.0654
H14	5.9923	4.6945	3.4828	2.1713	1.0912	6.2819	6.8911	4.8861	4.8861	3.7681	3.7681	2.4911	2.4911		1.7645	1.7645
H15	5.2323	4.2069	2.7949	2.1674	1.0921	5.2716	6.2397	4.7643	4.4307	2.5807	3.1201	3.0654	2.5118	1.7645		1.7628
H16	5.2323	4.2069	2.7949	2.1674	1.0921	5.2716	6.2397	4.4307	4.7643	3.1201	2.5807	2.5118	3.0654	1.7645	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.422	C1	C2	H8	107.066
C1	C2	H9	107.066	C2	C1	O6	124.862
C2	C1	H7	114.540	C2	C3	C4	112.664
C2	C3	H10	109.152	C2	C3	H11	109.152
C3	C2	H8	111.401	C3	C2	H9	111.401
C3	C4	C5	112.620	C3	C4	H12	109.383
C3	C4	H13	109.383	C4	C3	H10	109.873
C4	C3	H11	109.873	C4	C5	H14	111.372
C4	C5	H15	111.008	C4	C5	H16	111.008
C5	C4	H12	109.499	C5	C4	H13	109.499
O6	C1	H7	120.597	H8	C2	H9	104.918
H10	C3	H11	105.898	H12	C4	H13	106.255
H14	C5	H15	107.835	H14	C5	H16	107.835
H15	C5	H16	107.619

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.112
2	C	-0.171
3	C	-0.148
4	C	-0.160
5	C	-0.298
6	O	-0.250
7	H	0.061
8	H	0.101
9	H	0.101
10	H	0.098
11	H	0.098
12	H	0.084
13	H	0.084
14	H	0.100
15	H	0.094
16	H	0.094

	x	y	z	Total
	-2.655	-0.056	0.000	2.656
CHELPG
AIM
ESP

	x	y	z
x	9.586	-0.539	0.000
y	-0.539	10.907	0.000
z	0.000	0.000	7.565

<r²>	250.055
(<r²>)^1/2	15.813

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)