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	hartrees
Energy at 0K	-271.349048
Energy at 298.15K
HF Energy	-270.118099
Nuclear repulsion energy	241.811365

Atom	x (Å)	y (Å)	z (Å)
C1	-1.362	-0.692	0.217
C2	-0.084	0.076	0.401
C3	1.042	-0.678	-0.309
C4	2.428	-0.145	0.013
C5	-0.230	1.517	-0.049
O6	-2.370	-0.251	-0.253
H7	-1.317	-1.741	0.545
H8	0.127	0.041	1.471
H9	0.992	-1.729	-0.033
H10	0.868	-0.629	-1.382
H11	3.193	-0.738	-0.476
H12	2.546	0.882	-0.315
H13	2.612	-0.177	1.084
H14	-0.410	1.557	-1.119
H15	-1.073	1.990	0.440
H16	0.664	2.088	0.173

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5029	2.4608	3.8349	2.4966	1.1969	1.0994	2.0806	2.5845	2.7446	4.6078	4.2465	4.1002	2.7847	2.7071	3.4406
C2	1.5029		1.5301	2.5514	1.5160	2.4004	2.2011	1.0913	2.1464	2.1407	3.4888	2.8419	2.7928	2.1473	2.1542	2.1581
C3	2.4608	1.5301		1.5199	2.5500	3.4392	2.7245	2.1268	1.0876	1.0880	2.1585	2.1672	2.1580	2.7862	3.4860	2.8332
C4	3.8349	2.5514	1.5199		3.1352	4.8068	4.1057	2.7303	2.1386	2.1484	1.0846	1.0845	1.0866	3.4978	4.1226	2.8502
C5	2.4966	1.5160	2.5500	3.1352		2.7831	3.4853	2.1487	3.4683	2.7541	4.1208	2.8596	3.4971	1.0857	1.0834	1.0837
O6	1.1969	2.4004	3.4392	4.8068	2.7831		1.9916	3.0488	3.6797	3.4499	5.5890	5.0451	5.1592	2.8040	2.6802	3.8543
H7	1.0994	2.2011	2.7245	4.1057	3.4853	1.9916		2.4740	2.3805	3.1179	4.7319	4.7477	4.2634	3.8042	3.7404	4.3271
H8	2.0806	1.0913	2.1268	2.7303	2.1487	3.0488	2.4740		2.4789	3.0229	3.7147	3.1219	2.5246	3.0493	2.5103	2.4828
H9	2.5845	2.1464	1.0876	2.1386	3.4683	3.6797	2.3805	2.4789		1.7449	2.4543	3.0515	2.5061	3.7347	4.2801	3.8367
H10	2.7446	2.1407	1.0880	2.1484	2.7541	3.4499	3.1179	3.0229	1.7449		2.4978	2.4977	3.0540	2.5461	3.7342	3.1370
H11	4.6078	3.4888	2.1585	1.0846	4.1208	5.5890	4.7319	3.7147	2.4543	2.4978		1.7518	1.7565	4.3200	5.1456	3.8474
H12	4.2465	2.8419	2.1672	1.0845	2.8596	5.0451	4.7477	3.1219	3.0515	2.4977	1.7518		1.7554	3.1367	3.8588	2.2876
H13	4.1002	2.7928	2.1580	1.0866	3.4971	5.1592	4.2634	2.5246	2.5061	3.0540	1.7565	1.7554		4.1224	4.3232	3.1236
H14	2.7847	2.1473	2.7862	3.4978	1.0857	2.8040	3.8042	3.0493	3.7347	2.5461	4.3200	3.1367	4.1224		1.7485	1.7615
H15	2.7071	2.1542	3.4860	4.1226	1.0834	2.6802	3.7404	2.5103	4.2801	3.7342	5.1456	3.8588	4.3232	1.7485		1.7599
H16	3.4406	2.1581	2.8332	2.8502	1.0837	3.8543	4.3271	2.4828	3.8367	3.1370	3.8474	2.2876	3.1236	1.7615	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.452	C1	C2	C5	111.580
C1	C2	H8	105.542	C2	C1	O6	125.137
C2	C1	H7	114.627	C2	C3	C4	113.549
C2	C3	H9	108.984	C2	C3	H10	108.518
C2	C5	H14	110.151	C2	C5	H15	110.839
C2	C5	H16	111.136	C3	C2	C5	113.675
C3	C2	H8	107.262	C3	C4	H11	110.841
C3	C4	H12	111.541	C3	C4	H13	110.678
C4	C3	H9	109.082	C4	C3	H10	109.828
C5	C2	H8	109.925	O6	C1	H7	120.232
H9	C3	H10	106.647	H11	C4	H12	107.729
H11	C4	H13	107.999	H12	C4	H13	107.909
H14	C5	H15	107.428	H14	C5	H16	108.582
H15	C5	H16	108.596

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

using model chemistry: MP3=FULL/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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All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)