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	hartrees
Energy at 0K	-270.933864
Energy at 298.15K	-270.944644
HF Energy	-270.016515
Nuclear repulsion energy	239.083002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3149	3021
2	A	3141	3013
3	A	3133	3006
4	A	3122	2995
5	A	3069	2944
6	A	3064	2939
7	A	3050	2926
8	A	3028	2905
9	A	2994	2873
10	A	2911	2793
11	A	1791	1718
12	A	1552	1489
13	A	1547	1484
14	A	1539	1477
15	A	1537	1474
16	A	1528	1466
17	A	1463	1404
18	A	1458	1399
19	A	1438	1379
20	A	1412	1355
21	A	1393	1336
22	A	1338	1283
23	A	1308	1254
24	A	1224	1174
25	A	1188	1140
26	A	1138	1092
27	A	1070	1027
28	A	1039	996
29	A	995	954
30	A	946	908
31	A	928	890
32	A	806	774
33	A	792	759
34	A	665	638
35	A	412	395
36	A	392	376
37	A	303	291
38	A	266	255
39	A	238	229
40	A	207	199
41	A	95	91
42	A	72	69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.705	0.219
C2	-0.081	0.073	0.407
C3	1.058	-0.685	-0.305
C4	2.454	-0.136	0.007
C5	-0.240	1.524	-0.048
O6	-2.400	-0.246	-0.259
H7	-1.331	-1.772	0.542
H8	0.133	0.044	1.493
H9	1.018	-1.748	-0.015
H10	0.878	-0.651	-1.392
H11	3.228	-0.746	-0.477
H12	2.572	0.895	-0.347
H13	2.643	-0.147	1.090
H14	-0.416	1.566	-1.131
H15	-1.099	1.993	0.445
H16	0.657	2.111	0.183

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5188	2.4862	3.8737	2.5140	1.2231	1.1157	2.1093	2.6180	2.7674	4.6525	4.2935	4.1465	2.8094	2.7211	3.4713
C2	1.5188		1.5434	2.5751	1.5287	2.4337	2.2328	1.1071	2.1689	2.1639	3.5220	2.8781	2.8175	2.1699	2.1733	2.1794
C3	2.4862	1.5434		1.5321	2.5751	3.4866	2.7585	2.1506	1.1025	1.1021	2.1773	2.1890	2.1794	2.8155	3.5202	2.8673
C4	3.8737	2.5751	1.5321		3.1645	4.8626	4.1581	2.7622	2.1592	2.1698	1.0982	1.0972	1.0994	3.5262	4.1652	2.8828
C5	2.5140	1.5287	2.5751	3.1645		2.8006	3.5216	2.1685	3.5055	2.7904	4.1666	2.8962	3.5214	1.0980	1.0965	1.0968
O6	1.2231	2.4337	3.4866	4.8626	2.8006		2.0281	3.0932	3.7415	3.4920	5.6546	5.1020	5.2218	2.8247	2.6834	3.8857
H7	1.1157	2.2328	2.7585	4.1581	3.5216	2.0281		2.5193	2.4144	3.1427	4.7833	4.8104	4.3288	3.8445	3.7733	4.3776
H8	2.1093	1.1071	2.1506	2.7622	2.1685	3.0932	2.5193		2.5048	3.0602	3.7538	3.1718	2.5503	3.0828	2.5321	2.5028
H9	2.6180	2.1689	1.1025	2.1592	3.5055	3.7415	2.4144	2.5048		1.7657	2.4706	3.0847	2.5355	3.7799	4.3232	3.8815
H10	2.7674	2.1639	1.1021	2.1698	2.7904	3.4920	3.1427	3.0602	1.7657		2.5237	2.5210	3.0876	2.5810	3.7785	3.1879
H11	4.6525	3.5220	2.1773	1.0982	4.1666	5.6546	4.7833	3.7538	2.4706	2.5237		1.7726	1.7770	4.3653	5.2035	3.8999
H12	4.2935	2.8781	2.1890	1.0972	2.8962	5.1020	4.8104	3.1718	3.0847	2.5210	1.7726		1.7770	3.1614	3.9124	2.3291
H13	4.1465	2.8175	2.1794	1.0994	3.5214	5.2218	4.3288	2.5503	2.5355	3.0876	1.7770	1.7770		4.1513	4.3592	3.1416
H14	2.8094	2.1699	2.8155	3.5262	1.0980	2.8247	3.8445	3.0828	3.7799	2.5810	4.3653	3.1614	4.1513		1.7699	1.7823
H15	2.7211	2.1733	3.5202	4.1652	1.0965	2.6834	3.7733	2.5321	4.3232	3.7785	5.2035	3.9124	4.3592	1.7699		1.7797
H16	3.4713	2.1794	2.8673	2.8828	1.0968	3.8857	4.3776	2.5028	3.8815	3.1879	3.8999	2.3291	3.1416	1.7823	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.562	C1	C2	C5	111.164
C1	C2	H8	105.821	C2	C1	O6	124.792
C2	C1	H7	115.022	C2	C3	C4	113.712
C2	C3	H9	108.977	C2	C3	H10	108.617
C2	C5	H14	110.321	C2	C5	H15	110.687
C2	C5	H16	111.154	C3	C2	C5	113.911
C3	C2	H8	107.321	C3	C4	H11	110.665
C3	C4	H12	111.656	C3	C4	H13	110.758
C4	C3	H9	108.996	C4	C3	H10	109.843
C5	C2	H8	109.680	O6	C1	H7	120.182
H9	C3	H10	106.439	H11	C4	H12	107.692
H11	C4	H13	107.928	H12	C4	H13	107.995
H14	C5	H15	107.513	H14	C5	H16	108.588
H15	C5	H16	108.471

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

using model chemistry: QCISD(T)/6-31G*

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: QCISD(T)/6-31G*

States and conformations

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