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	hartrees
Energy at 0K	-271.881090
Energy at 298.15K	-271.891867
HF Energy	-271.881090
Nuclear repulsion energy	230.775249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	2985	37.27
2	A'	3030	2932	35.28
3	A'	3022	2923	21.06
4	A'	3002	2904	28.79
5	A'	2990	2893	21.24
6	A'	2860	2767	146.98
7	A'	1799	1741	177.47
8	A'	1512	1463	8.94
9	A'	1497	1448	0.54
10	A'	1488	1439	0.95
11	A'	1447	1400	16.39
12	A'	1418	1372	10.69
13	A'	1417	1371	3.11
14	A'	1401	1355	4.17
15	A'	1370	1325	14.89
16	A'	1287	1246	4.11
17	A'	1135	1098	10.07
18	A'	1066	1031	0.93
19	A'	1033	1000	3.46
20	A'	916	886	0.47
21	A'	889	860	14.85
22	A'	689	667	13.02
23	A'	394	381	2.23
24	A'	291	282	3.83
25	A'	137	133	5.33
26	A"	3081	2981	62.35
27	A"	3063	2964	17.89
28	A"	3022	2924	7.03
29	A"	3007	2909	8.31
30	A"	1500	1451	7.04
31	A"	1332	1289	0.17
32	A"	1312	1269	0.08
33	A"	1241	1201	0.05
34	A"	1161	1124	0.24
35	A"	981	949	0.48
36	A"	860	832	0.09
37	A"	746	722	1.80
38	A"	667	645	3.07
39	A"	242	234	0.00
40	A"	179	173	1.53
41	A"	109	106	1.15
42	A"	71	69	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.848	-2.059	0.000
C2	-0.342	-1.130	0.000
C3	0.000	0.358	0.000
C4	-1.239	1.255	0.000
C5	-0.896	2.745	0.000
O6	1.999	-1.711	0.000
H7	0.589	-3.139	0.000
H8	-0.955	-1.398	0.869
H9	-0.955	-1.398	-0.869
H10	0.619	0.582	-0.871
H11	0.619	0.582	0.871
H12	-1.854	1.024	0.875
H13	-1.854	1.024	-0.875
H14	-1.797	3.361	0.000
H15	-0.310	3.013	-0.881
H16	-0.310	3.013	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5096	2.5608	3.9164	5.1110	1.2023	1.1108	2.1079	2.1079	2.7906	2.7906	4.1921	4.1921	6.0303	5.2766	5.2766
C2	1.5096		1.5264	2.5483	3.9147	2.4118	2.2142	1.0965	1.0965	2.1480	2.1480	2.7736	2.7736	4.7203	4.2360	4.2360
C3	2.5608	1.5264		1.5301	2.5505	2.8762	3.5457	2.1790	2.1790	1.0919	1.0919	2.1560	2.1560	3.4996	2.8151	2.8151
C4	3.9164	2.5483	1.5301		1.5291	4.3909	4.7592	2.8059	2.8059	2.1594	2.1594	1.0939	1.0939	2.1780	2.1749	2.1749
C5	5.1110	3.9147	2.5505	1.5291		5.3138	6.0688	4.2335	4.2335	2.7807	2.7807	2.1552	2.1552	1.0907	1.0914	1.0914
O6	1.2023	2.4118	2.8762	4.3909	5.3138		2.0070	3.0949	3.0949	2.8145	2.8145	4.8054	4.8054	6.3344	5.3312	5.3312
H7	1.1108	2.2142	3.5457	4.7592	6.0688	2.0070		2.4841	2.4841	3.8220	3.8220	4.9058	4.9058	6.9235	6.2797	6.2797
H8	2.1079	1.0965	2.1790	2.8059	4.2335	3.0949	2.4841		1.7377	3.0700	2.5293	2.5835	3.1167	4.9096	4.7889	4.4579
H9	2.1079	1.0965	2.1790	2.8059	4.2335	3.0949	2.4841	1.7377		2.5293	3.0700	3.1167	2.5835	4.9096	4.4579	4.7889
H10	2.7906	2.1480	1.0919	2.1594	2.7807	2.8145	3.8220	3.0700	2.5293		1.7424	3.0593	2.5123	3.7831	2.6023	3.1371
H11	2.7906	2.1480	1.0919	2.1594	2.7807	2.8145	3.8220	2.5293	3.0700	1.7424		2.5123	3.0593	3.7831	3.1371	2.6023
H12	4.1921	2.7736	2.1560	1.0939	2.1552	4.8054	4.9058	2.5835	3.1167	3.0593	2.5123		1.7490	2.4952	3.0696	2.5182
H13	4.1921	2.7736	2.1560	1.0939	2.1552	4.8054	4.9058	3.1167	2.5835	2.5123	3.0593	1.7490		2.4952	2.5182	3.0696
H14	6.0303	4.7203	3.4996	2.1780	1.0907	6.3344	6.9235	4.9096	4.9096	3.7831	3.7831	2.4952	2.4952		1.7627	1.7627
H15	5.2766	4.2360	2.8151	2.1749	1.0914	5.3312	6.2797	4.7889	4.4579	2.6023	3.1371	3.0696	2.5182	1.7627		1.7614
H16	5.2766	4.2360	2.8151	2.1749	1.0914	5.3312	6.2797	4.4579	4.7889	3.1371	2.6023	2.5182	3.0696	1.7627	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.018	C1	C2	H8	106.891
C1	C2	H9	106.891	C2	C1	O6	125.197
C2	C1	H7	114.479	C2	C3	C4	112.965
C2	C3	H10	109.125	C2	C3	H11	109.125
C3	C2	H8	111.299	C3	C2	H9	111.299
C3	C4	C5	112.961	C3	C4	H12	109.373
C3	C4	H13	109.373	C4	C3	H10	109.758
C4	C3	H11	109.758	C4	C5	H14	111.384
C4	C5	H15	111.084	C4	C5	H16	111.084
C5	C4	H12	109.377	C5	C4	H13	109.377
O6	C1	H7	120.324	H8	C2	H9	104.810
H10	C3	H11	105.861	H12	C4	H13	106.152
H14	C5	H15	107.761	H14	C5	H16	107.761
H15	C5	H16	107.594

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYPultrafine/aug-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	-0.195
3	C	0.078
4	C	-0.179
5	C	-0.771
6	O	-0.653
7	H	0.355
8	H	0.171
9	H	0.171
10	H	0.148
11	H	0.148
12	H	0.146
13	H	0.146
14	H	0.169
15	H	0.188
16	H	0.188

	x	y	z	Total
	-2.792	-0.016	0.000	2.792
CHELPG
AIM
ESP

	x	y	z
x	10.340	-0.598	0.000
y	-0.598	11.590	0.000
z	0.000	0.000	8.098

<r²>	253.556
(<r²>)^1/2	15.923

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)