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	hartrees
Energy at 0K	-271.881101
Energy at 298.15K	-271.872400
Nuclear repulsion energy	230.767112

Atom	x (Å)	y (Å)	z (Å)
C1	0.853	-2.054	0.000
C2	-0.333	-1.127	0.000
C3	0.000	0.360	0.000
C4	-1.244	1.249	0.000
C5	-0.911	2.740	0.000
O6	2.007	-1.708	0.000
H7	0.595	-3.134	0.000
H8	-0.947	-1.401	0.868
H9	-0.947	-1.401	-0.868
H10	0.619	0.589	-0.871
H11	0.619	0.589	0.871
H12	-1.858	1.014	0.874
H13	-1.858	1.014	-0.874
H14	-1.816	3.350	0.000
H15	-0.327	3.013	-0.881
H16	-0.327	3.013	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5050	2.5600	3.9124	5.1085	1.2050	1.1107	2.1019	2.1019	2.7920	2.7920	4.1862	4.1862	6.0268	5.2767	5.2767
C2	1.5050		1.5237	2.5450	3.9105	2.4109	2.2111	1.0976	1.0976	2.1463	2.1463	2.7701	2.7701	4.7162	4.2331	4.2331
C3	2.5600	1.5237		1.5291	2.5490	2.8815	3.5443	2.1793	2.1793	1.0924	1.0924	2.1553	2.1553	3.4982	2.8149	2.8149
C4	3.9124	2.5450	1.5291		1.5277	4.3945	4.7535	2.8044	2.8044	2.1596	2.1596	1.0944	1.0944	2.1771	2.1745	2.1745
C5	5.1085	3.9105	2.5490	1.5277		5.3199	6.0645	4.2313	4.2313	2.7803	2.7803	2.1548	2.1548	1.0907	1.0917	1.0917
O6	1.2050	2.4109	2.8815	4.3945	5.3199		2.0074	3.0939	3.0939	2.8210	2.8210	4.8074	4.8074	6.3398	5.3394	5.3394
H7	1.1107	2.2111	3.5443	4.7535	6.0645	2.0074		2.4766	2.4766	3.8232	3.8232	4.8976	4.8976	6.9177	6.2783	6.2783
H8	2.1019	1.0976	2.1793	2.8044	4.2313	3.0939	2.4766		1.7354	3.0709	2.5313	2.5808	3.1137	4.9069	4.7882	4.4576
H9	2.1019	1.0976	2.1793	2.8044	4.2313	3.0939	2.4766	1.7354		2.5313	3.0709	3.1137	2.5808	4.9069	4.4576	4.7882
H10	2.7920	2.1463	1.0924	2.1596	2.7803	2.8210	3.8232	3.0709	2.5313		1.7418	3.0597	2.5131	3.7829	2.6027	3.1371
H11	2.7920	2.1463	1.0924	2.1596	2.7803	2.8210	3.8232	2.5313	3.0709	1.7418		2.5131	3.0597	3.7829	3.1371	2.6027
H12	4.1862	2.7701	2.1553	1.0944	2.1548	4.8074	4.8976	2.5808	3.1137	3.0597	2.5131		1.7487	2.4949	3.0700	2.5190
H13	4.1862	2.7701	2.1553	1.0944	2.1548	4.8074	4.8976	3.1137	2.5808	2.5131	3.0597	1.7487		2.4949	2.5190	3.0700
H14	6.0268	4.7162	3.4982	2.1771	1.0907	6.3398	6.9177	4.9069	4.9069	3.7829	3.7829	2.4949	2.4949		1.7625	1.7625
H15	5.2767	4.2331	2.8149	2.1745	1.0917	5.3394	6.2783	4.7882	4.4576	2.6027	3.1371	3.0700	2.5190	1.7625		1.7611
H16	5.2767	4.2331	2.8149	2.1745	1.0917	5.3394	6.2783	4.4576	4.7882	3.1371	2.6027	2.5190	3.0700	1.7625	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.390	C1	C2	H8	106.680
C1	C2	H9	106.680	C2	C1	O6	125.292
C2	C1	H7	114.569	C2	C3	C4	112.951
C2	C3	H10	109.143	C2	C3	H11	109.143
C3	C2	H8	111.445	C3	C2	H9	111.445
C3	C4	C5	113.000	C3	C4	H12	109.356
C3	C4	H13	109.356	C4	C3	H10	109.808
C4	C3	H11	109.808	C4	C5	H14	111.407
C4	C5	H15	111.141	C4	C5	H16	111.141
C5	C4	H12	109.418	C5	C4	H13	109.418
O6	C1	H7	120.139	H8	C2	H9	104.480
H10	C3	H11	105.729	H12	C4	H13	106.056
H14	C5	H15	107.721	H14	C5	H16	107.721
H15	C5	H16	107.529

Number	Element	Mulliken
1	C	-0.112
2	C	-0.195
3	C	0.077
4	C	-0.179
5	C	-0.772
6	O	-0.653
7	H	0.354
8	H	0.172
9	H	0.172
10	H	0.148
11	H	0.148
12	H	0.146
13	H	0.146
14	H	0.170
15	H	0.188
16	H	0.188

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/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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	x	y	z	Total
	-2.792	-0.019	0.000	2.792
CHELPG
AIM
ESP

	x	y	z
x	10.341	-0.601	0.000
y	-0.601	11.590	0.000
z	0.000	0.000	8.098

<r²>	253.593
(<r²>)^1/2	15.925

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)