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	hartrees
Energy at 0K	-271.693211
Energy at 298.15K	-271.703939
Nuclear repulsion energy	230.501598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3001	36.04
2	A'	3059	2936	30.76
3	A'	3044	2922	27.41
4	A'	3029	2908	33.52
5	A'	3016	2896	22.83
6	A'	2902	2786	149.60
7	A'	1826	1753	179.28
8	A'	1507	1447	10.11
9	A'	1494	1434	0.98
10	A'	1487	1428	0.93
11	A'	1447	1389	17.09
12	A'	1417	1361	13.21
13	A'	1414	1357	2.01
14	A'	1408	1352	8.08
15	A'	1367	1313	14.11
16	A'	1278	1227	4.91
17	A'	1138	1093	11.26
18	A'	1082	1039	0.38
19	A'	1048	1006	1.64
20	A'	923	887	0.98
21	A'	898	863	14.27
22	A'	691	664	12.11
23	A'	395	379	2.07
24	A'	288	277	4.14
25	A'	135	130	5.60
26	A"	3121	2997	58.20
27	A"	3105	2981	19.11
28	A"	3063	2941	8.84
29	A"	3047	2925	8.09
30	A"	1498	1438	9.57
31	A"	1328	1275	0.25
32	A"	1307	1255	0.10
33	A"	1233	1183	0.06
34	A"	1154	1108	0.29
35	A"	978	939	0.78
36	A"	856	822	0.21
37	A"	744	714	2.01
38	A"	664	638	3.85
39	A"	236	227	0.00
40	A"	177	170	1.36
41	A"	111	106	1.08
42	A"	70	67	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.845	-2.056	0.000
C2	-0.340	-1.128	0.000
C3	0.000	0.357	0.000
C4	-1.240	1.252	0.000
C5	-0.900	2.741	0.000
O6	2.005	-1.705	0.000
H7	0.590	-3.140	0.000
H8	-0.958	-1.401	0.871
H9	-0.958	-1.401	-0.871
H10	0.623	0.583	-0.874
H11	0.623	0.583	0.874
H12	-1.859	1.018	0.878
H13	-1.859	1.018	-0.878
H14	-1.804	3.358	0.000
H15	-0.311	3.013	-0.884
H16	-0.311	3.013	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5050	2.5566	3.9100	5.1042	1.2118	1.1138	2.1062	2.1062	2.7887	2.7887	4.1868	4.1868	6.0274	5.2733	5.2733
C2	1.5050		1.5236	2.5443	3.9092	2.4150	2.2169	1.1019	1.1019	2.1492	2.1492	2.7718	2.7718	4.7191	4.2340	4.2340
C3	2.5566	1.5236		1.5293	2.5480	2.8763	3.5468	2.1830	2.1830	1.0970	1.0970	2.1593	2.1593	3.5017	2.8160	2.8160
C4	3.9100	2.5443	1.5293		1.5275	4.3903	4.7582	2.8062	2.8062	2.1641	2.1641	1.0990	1.0990	2.1806	2.1781	2.1781
C5	5.1042	3.9092	2.5480	1.5275		5.3110	6.0670	4.2327	4.2327	2.7822	2.7822	2.1582	2.1582	1.0950	1.0960	1.0960
O6	1.2118	2.4150	2.8763	4.3903	5.3110		2.0149	3.1027	3.1027	2.8125	2.8125	4.8078	4.8078	6.3363	5.3297	5.3297
H7	1.1138	2.2169	3.5468	4.7582	6.0670	2.0149		2.4860	2.4860	3.8245	3.8245	4.9052	4.9052	6.9256	6.2811	6.2811
H8	2.1062	1.1019	2.1830	2.8062	4.2327	3.1027	2.4860		1.7418	3.0787	2.5363	2.5814	3.1180	4.9115	4.7932	4.4604
H9	2.1062	1.1019	2.1830	2.8062	4.2327	3.1027	2.4860	1.7418		2.5363	3.0787	3.1180	2.5814	4.9115	4.4604	4.7932
H10	2.7887	2.1492	1.0970	2.1641	2.7822	2.8125	3.8245	3.0787	2.5363		1.7485	3.0689	2.5196	3.7892	2.6032	3.1413
H11	2.7887	2.1492	1.0970	2.1641	2.7822	2.8125	3.8245	2.5363	3.0787	1.7485		2.5196	3.0689	3.7892	3.1413	2.6032
H12	4.1868	2.7718	2.1593	1.0990	2.1582	4.8078	4.9052	2.5814	3.1180	3.0689	2.5196		1.7558	2.4998	3.0782	2.5242
H13	4.1868	2.7718	2.1593	1.0990	2.1582	4.8078	4.9052	3.1180	2.5814	2.5196	3.0689	1.7558		2.4998	2.5242	3.0782
H14	6.0274	4.7191	3.5017	2.1806	1.0950	6.3363	6.9256	4.9115	4.9115	3.7892	3.7892	2.4998	2.4998		1.7689	1.7689
H15	5.2733	4.2340	2.8160	2.1781	1.0960	5.3297	6.2811	4.7932	4.4604	2.6032	3.1413	3.0782	2.5242	1.7689		1.7676
H16	5.2733	4.2340	2.8160	2.1781	1.0960	5.3297	6.2811	4.4604	4.7932	3.1413	2.6032	2.5242	3.0782	1.7689	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.163	C1	C2	H8	106.771
C1	C2	H9	106.771	C2	C1	O6	125.124
C2	C1	H7	114.857	C2	C3	C4	112.905
C2	C3	H10	109.111	C2	C3	H11	109.111
C3	C2	H8	111.494	C3	C2	H9	111.494
C3	C4	C5	112.932	C3	C4	H12	109.394
C3	C4	H13	109.394	C4	C3	H10	109.886
C4	C3	H11	109.886	C4	C5	H14	111.436
C4	C5	H15	111.180	C4	C5	H16	111.180
C5	C4	H12	109.429	C5	C4	H13	109.429
O6	C1	H7	120.019	H8	C2	H9	104.446
H10	C3	H11	105.683	H12	C4	H13	106.031
H14	C5	H15	107.680	H14	C5	H16	107.680
H15	C5	H16	107.497

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3PW91/6-31+G**

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	0.004
2	C	-0.087
3	C	-0.396
4	C	-0.147
5	C	-0.650
6	O	-0.351
7	H	0.120
8	H	0.181
9	H	0.181
10	H	0.175
11	H	0.175
12	H	0.154
13	H	0.154
14	H	0.163
15	H	0.163
16	H	0.163

	x	y	z	Total
	-2.860	-0.071	0.000	2.861
CHELPG
AIM
ESP

	x	y	z
x	9.766	-0.446	0.000
y	-0.446	10.511	0.000
z	0.000	0.000	7.387

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)