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	hartrees
Energy at 0K	-50.174218
Energy at 298.15K	-50.184915
Nuclear repulsion energy	128.143684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	2989	64.75
2	A'	3002	2926	40.08
3	A'	2980	2904	23.27
4	A'	2968	2893	86.71
5	A'	2961	2886	22.49
6	A'	2902	2828	131.36
7	A'	1674	1631	124.90
8	A'	1533	1494	12.75
9	A'	1518	1480	0.80
10	A'	1512	1474	1.47
11	A'	1480	1442	25.14
12	A'	1431	1394	4.64
13	A'	1409	1373	9.74
14	A'	1398	1362	1.41
15	A'	1368	1333	13.46
16	A'	1291	1258	8.08
17	A'	1133	1104	12.41
18	A'	1076	1048	0.71
19	A'	1038	1012	1.76
20	A'	915	891	0.22
21	A'	892	869	9.88
22	A'	672	655	12.85
23	A'	389	379	2.23
24	A'	285	278	4.61
25	A'	134	131	6.17
26	A"	3068	2990	132.51
27	A"	3052	2974	8.32
28	A"	3004	2927	11.58
29	A"	2992	2916	14.72
30	A"	1519	1481	8.58
31	A"	1327	1293	0.24
32	A"	1307	1274	0.01
33	A"	1238	1206	0.21
34	A"	1159	1130	0.71
35	A"	974	949	0.61
36	A"	858	836	0.33
37	A"	752	733	1.63
38	A"	686	668	5.53
39	A"	221	215	0.00
40	A"	164	159	1.57
41	A"	103	101	1.15
42	A"	62	61	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.842	-2.090	0.000
C2	-0.358	-1.147	0.000
C3	0.000	0.358	0.000
C4	-1.256	1.270	0.000
C5	-0.899	2.779	0.000
O6	2.037	-1.721	0.000
H7	0.602	-3.176	0.000
H8	-0.978	-1.408	0.876
H9	-0.978	-1.408	-0.876
H10	0.624	0.582	-0.877
H11	0.624	0.582	0.877
H12	-1.876	1.041	0.882
H13	-1.876	1.041	-0.882
H14	-1.803	3.403	0.000
H15	-0.307	3.045	-0.887
H16	-0.307	3.045	0.887

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5257	2.5887	3.9616	5.1712	1.2513	1.1117	2.1316	2.1316	2.8207	2.8207	4.2388	4.2388	6.0967	5.3358	5.3358
C2	1.5257		1.5472	2.5792	3.9638	2.4629	2.2439	1.1047	1.1047	2.1733	2.1733	2.8056	2.8056	4.7744	4.2851	4.2851
C3	2.5887	1.5472		1.5525	2.5828	2.9108	3.5845	2.2008	2.2008	1.0996	1.0996	2.1826	2.1826	3.5389	2.8459	2.8459
C4	3.9616	2.5792	1.5525		1.5507	4.4491	4.8186	2.8320	2.8320	2.1858	2.1858	1.1023	1.1023	2.2017	2.1992	2.1992
C5	5.1712	3.9638	2.5828	1.5507		5.3734	6.1412	4.2790	4.2790	2.8138	2.8138	2.1806	2.1806	1.0985	1.0993	1.0993
O6	1.2513	2.4629	2.9108	4.4491	5.3734		2.0438	3.1555	3.1555	2.8409	2.8409	4.8703	4.8703	6.4034	5.3844	5.3844
H7	1.1117	2.2439	3.5845	4.8186	6.1412	2.0438		2.5273	2.5273	3.8586	3.8586	4.9696	4.9696	7.0045	6.3485	6.3485
H8	2.1316	1.1047	2.2008	2.8320	4.2790	3.1555	2.5273		1.7524	3.0985	2.5544	2.6086	3.1460	4.9596	4.8361	4.5031
H9	2.1316	1.1047	2.2008	2.8320	4.2790	3.1555	2.5273	1.7524		2.5544	3.0985	3.1460	2.6086	4.9596	4.5031	4.8361
H10	2.8207	2.1733	1.0996	2.1858	2.8138	2.8409	3.8586	3.0985	2.5544		1.7549	3.0911	2.5414	3.8235	2.6327	3.1694
H11	2.8207	2.1733	1.0996	2.1858	2.8138	2.8409	3.8586	2.5544	3.0985	1.7549		2.5414	3.0911	3.8235	3.1694	2.6327
H12	4.2388	2.8056	2.1826	1.1023	2.1806	4.8703	4.9696	2.6086	3.1460	3.0911	2.5414		1.7646	2.5226	3.0997	2.5450
H13	4.2388	2.8056	2.1826	1.1023	2.1806	4.8703	4.9696	3.1460	2.6086	2.5414	3.0911	1.7646		2.5226	2.5450	3.0997
H14	6.0967	4.7744	3.5389	2.2017	1.0985	6.4034	7.0045	4.9596	4.9596	3.8235	3.8235	2.5226	2.5226		1.7763	1.7763
H15	5.3358	4.2851	2.8459	2.1992	1.0993	5.3844	6.3485	4.8361	4.5031	2.6327	3.1694	3.0997	2.5450	1.7763		1.7747
H16	5.3358	4.2851	2.8459	2.1992	1.0993	5.3844	6.3485	4.5031	4.8361	3.1694	2.6327	2.5450	3.0997	1.7763	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.797	C1	C2	H8	107.182
C1	C2	H9	107.182	C2	C1	O6	124.673
C2	C1	H7	115.705	C2	C3	C4	112.627
C2	C3	H10	109.220	C2	C3	H11	109.220
C3	C2	H8	111.073	C3	C2	H9	111.073
C3	C4	C5	112.675	C3	C4	H12	109.423
C3	C4	H13	109.423	C4	C3	H10	109.834
C4	C3	H11	109.834	C4	C5	H14	111.276
C4	C5	H15	111.031	C4	C5	H16	111.031
C5	C4	H12	109.395	C5	C4	H13	109.395
O6	C1	H7	119.622	H8	C2	H9	104.966
H10	C3	H11	105.878	H12	C4	H13	106.331
H14	C5	H15	107.846	H14	C5	H16	107.846
H15	C5	H16	107.652

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/CEP-121G

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	-0.022
2	C	-0.275
3	C	-0.242
4	C	-0.195
5	C	-0.476
6	O	-0.157
7	H	0.094
8	H	0.159
9	H	0.159
10	H	0.140
11	H	0.140
12	H	0.121
13	H	0.121
14	H	0.147
15	H	0.144
16	H	0.144

	x	y	z	Total
	-3.066	-0.154	0.000	3.070
CHELPG
AIM
ESP

	x	y	z
x	9.500	-0.333	0.000
y	-0.333	10.238	0.000
z	0.000	0.000	7.402

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)