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	hartrees
Energy at 0K	-271.727579
Energy at 298.15K	-271.738348
Nuclear repulsion energy	231.420716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	2998	30.41
2	A'	3069	2930	29.66
3	A'	3056	2918	21.65
4	A'	3041	2904	24.77
5	A'	3031	2893	16.65
6	A'	2893	2762	149.65
7	A'	1862	1778	145.40
8	A'	1510	1442	6.05
9	A'	1494	1427	0.76
10	A'	1484	1417	1.33
11	A'	1450	1384	13.02
12	A'	1426	1361	12.21
13	A'	1413	1349	2.22
14	A'	1409	1345	6.17
15	A'	1370	1308	15.90
16	A'	1278	1220	2.72
17	A'	1145	1093	10.52
18	A'	1090	1041	0.56
19	A'	1054	1006	1.53
20	A'	929	887	1.45
21	A'	902	861	13.07
22	A'	696	665	13.48
23	A'	395	377	1.69
24	A'	288	275	4.27
25	A'	134	128	4.81
26	A"	3136	2994	48.29
27	A"	3115	2974	19.60
28	A"	3076	2936	5.90
29	A"	3062	2923	7.23
30	A"	1499	1431	6.51
31	A"	1331	1271	0.19
32	A"	1312	1252	0.07
33	A"	1238	1182	0.00
34	A"	1164	1111	0.03
35	A"	980	935	1.08
36	A"	855	817	0.10
37	A"	743	709	2.51
38	A"	665	635	3.37
39	A"	240	229	0.00
40	A"	189	181	1.08
41	A"	113	107	1.00
42	A"	68	65	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.826	-2.055	0.000
C2	-0.359	-1.129	0.000
C3	0.000	0.349	0.000
C4	-1.223	1.259	0.000
C5	-0.858	2.738	0.000
O6	1.973	-1.701	0.000
H7	0.566	-3.139	0.000
H8	-0.978	-1.395	0.869
H9	-0.978	-1.395	-0.869
H10	0.627	0.564	-0.872
H11	0.627	0.564	0.872
H12	-1.845	1.034	0.876
H13	-1.845	1.034	-0.876
H14	-1.749	3.371	0.000
H15	-0.265	2.998	-0.882
H16	-0.265	2.998	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5039	2.5418	3.8967	5.0809	1.2012	1.1139	2.1080	2.1080	2.7676	2.7676	4.1765	4.1765	6.0065	5.2441	5.2441
C2	1.5039		1.5203	2.5396	3.8993	2.4011	2.2123	1.0996	1.0996	2.1440	2.1440	2.7664	2.7664	4.7099	4.2208	4.2208
C3	2.5418	1.5203		1.5249	2.5392	2.8448	3.5328	2.1798	2.1798	1.0952	1.0952	2.1540	2.1540	3.4923	2.8046	2.8046
C4	3.8967	2.5396	1.5249		1.5237	4.3563	4.7478	2.8038	2.8038	2.1603	2.1603	1.0970	1.0970	2.1766	2.1724	2.1724
C5	5.0809	3.8993	2.5392	1.5237		5.2650	6.0471	4.2257	4.2257	2.7738	2.7738	2.1553	2.1553	1.0930	1.0941	1.0941
O6	1.2012	2.4011	2.8448	4.3563	5.2650		2.0122	3.0915	3.0915	2.7748	2.7748	4.7773	4.7773	6.2912	5.2783	5.2783
H7	1.1139	2.2123	3.5328	4.7478	6.0471	2.0122		2.4854	2.4854	3.8042	3.8042	4.8979	4.8979	6.9092	6.2547	6.2547
H8	2.1080	1.0996	2.1798	2.8038	4.2257	3.0915	2.4854		1.7378	3.0730	2.5326	2.5794	3.1139	4.9060	4.7825	4.4504
H9	2.1080	1.0996	2.1798	2.8038	4.2257	3.0915	2.4854	1.7378		2.5326	3.0730	3.1139	2.5794	4.9060	4.4504	4.7825
H10	2.7676	2.1440	1.0952	2.1603	2.7738	2.7748	3.8042	3.0730	2.5326		1.7432	3.0633	2.5162	3.7799	2.5921	3.1296
H11	2.7676	2.1440	1.0952	2.1603	2.7738	2.7748	3.8042	2.5326	3.0730	1.7432		2.5162	3.0633	3.7799	3.1296	2.5921
H12	4.1765	2.7664	2.1540	1.0970	2.1553	4.7773	4.8979	2.5794	3.1139	3.0633	2.5162		1.7511	2.4976	3.0726	2.5203
H13	4.1765	2.7664	2.1540	1.0970	2.1553	4.7773	4.8979	3.1139	2.5794	2.5162	3.0633	1.7511		2.4976	2.5203	3.0726
H14	6.0065	4.7099	3.4923	2.1766	1.0930	6.2912	6.9092	4.9060	4.9060	3.7799	3.7799	2.4976	2.4976		1.7666	1.7666
H15	5.2441	4.2208	2.8046	2.1724	1.0941	5.2783	6.2547	4.7825	4.4504	2.5921	3.1296	3.0726	2.5203	1.7666		1.7642
H16	5.2441	4.2208	2.8046	2.1724	1.0941	5.2783	6.2547	4.4504	4.7825	3.1296	2.5921	2.5203	3.0726	1.7666	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.388	C1	C2	H8	107.105
C1	C2	H9	107.105	C2	C1	O6	124.782
C2	C1	H7	114.547	C2	C3	C4	113.019
C2	C3	H10	109.038	C2	C3	H11	109.038
C3	C2	H8	111.609	C3	C2	H9	111.609
C3	C4	C5	112.793	C3	C4	H12	109.387
C3	C4	H13	109.387	C4	C3	H10	109.996
C4	C3	H11	109.996	C4	C5	H14	111.504
C4	C5	H15	111.100	C4	C5	H16	111.100
C5	C4	H12	109.571	C5	C4	H13	109.571
O6	C1	H7	120.671	H8	C2	H9	104.405
H10	C3	H11	105.469	H12	C4	H13	105.898
H14	C5	H15	107.750	H14	C5	H16	107.750
H15	C5	H16	107.454

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: mPW1PW91/6-31G(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	0.156
2	C	-0.355
3	C	-0.218
4	C	-0.238
5	C	-0.451
6	O	-0.259
7	H	0.100
8	H	0.152
9	H	0.152
10	H	0.142
11	H	0.142
12	H	0.124
13	H	0.124
14	H	0.140
15	H	0.143
16	H	0.143

	x	y	z	Total
	-2.517	-0.073	0.000	2.518
CHELPG
AIM
ESP

	x	y	z
x	8.707	-0.553	0.000
y	-0.553	9.867	0.000
z	0.000	0.000	6.896

<r²>	250.061
(<r²>)^1/2	15.813

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)