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	hartrees
Energy at 0K	-271.502734
Energy at 298.15K	-271.513485
HF Energy	-271.196351
Nuclear repulsion energy	239.454211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3019	18.85
2	A	3166	3011	24.33
3	A	3159	3005	34.25
4	A	3149	2995	36.57
5	A	3100	2948	21.43
6	A	3088	2937	17.18
7	A	3075	2924	26.62
8	A	3058	2908	33.33
9	A	3018	2870	21.28
10	A	2934	2791	110.67
11	A	1782	1694	177.10
12	A	1536	1460	4.39
13	A	1529	1454	10.99
14	A	1524	1449	6.37
15	A	1519	1445	8.49
16	A	1511	1437	0.54
17	A	1450	1378	9.17
18	A	1442	1372	2.46
19	A	1427	1357	2.30
20	A	1397	1329	5.55
21	A	1376	1308	1.20
22	A	1327	1262	2.46
23	A	1290	1227	0.65
24	A	1211	1152	1.19
25	A	1177	1120	3.19
26	A	1131	1076	2.76
27	A	1059	1007	0.17
28	A	1030	979	11.32
29	A	991	942	7.55
30	A	947	901	3.08
31	A	917	872	17.51
32	A	801	761	5.57
33	A	787	749	2.40
34	A	664	631	7.69
35	A	409	389	0.94
36	A	391	371	0.63
37	A	290	276	4.72
38	A	269	256	0.48
39	A	232	221	2.90
40	A	201	191	0.50
41	A	92	87	2.51
42	A	72	68	5.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.368	-0.700	0.220
C2	-0.084	0.083	0.394
C3	1.055	-0.677	-0.317
C4	2.452	-0.152	0.020
C5	-0.234	1.535	-0.051
O6	-2.404	-0.262	-0.249
H7	-1.315	-1.757	0.554
H8	0.128	0.045	1.473
H9	1.000	-1.737	-0.048
H10	0.891	-0.622	-1.399
H11	3.219	-0.752	-0.475
H12	2.584	0.882	-0.302
H13	2.636	-0.196	1.097
H14	-0.411	1.590	-1.127
H15	-1.084	2.006	0.444
H16	0.663	2.109	0.183

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5138	2.4827	3.8645	2.5205	1.2181	1.1099	2.0898	2.5990	2.7801	4.6394	4.2890	4.1297	2.8243	2.7304	3.4667
C2	1.5138		1.5432	2.5744	1.5257	2.4314	2.2195	1.1013	2.1640	2.1587	3.5157	2.8709	2.8233	2.1659	2.1682	2.1699
C3	2.4827	1.5432		1.5294	2.5738	3.4846	2.7469	2.1417	1.0957	1.0955	2.1701	2.1832	2.1744	2.8187	3.5149	2.8576
C4	3.8645	2.5744	1.5294		3.1729	4.8644	4.1292	2.7475	2.1508	2.1615	1.0919	1.0912	1.0932	3.5424	4.1642	2.8884
C5	2.5205	1.5257	2.5738	3.1729		2.8238	3.5171	2.1618	3.4969	2.7808	4.1630	2.9039	3.5427	1.0920	1.0904	1.0905
O6	1.2181	2.4314	3.4846	4.8644	2.8238		2.0162	3.0780	3.7149	3.5077	5.6481	5.1176	5.2165	2.8590	2.7143	3.9003
H7	1.1099	2.2195	2.7469	4.1292	3.5171	2.0162		2.4858	2.3917	3.1570	4.7562	4.7853	4.2825	3.8534	3.7722	4.3587
H8	2.0898	1.1013	2.1417	2.7475	2.1618	3.0780	2.4858		2.5001	3.0456	3.7388	3.1432	2.5467	3.0725	2.5249	2.4922
H9	2.5990	2.1640	1.0957	2.1508	3.4969	3.7149	2.3917	2.5001		1.7556	2.4651	3.0716	2.5222	3.7720	4.3125	3.8682
H10	2.7801	2.1587	1.0955	2.1615	2.7808	3.5077	3.1570	3.0456	1.7556		2.5081	2.5166	3.0750	2.5808	3.7684	3.1641
H11	4.6394	3.5157	2.1701	1.0919	4.1630	5.6481	4.7562	3.7388	2.4651	2.5081		1.7612	1.7660	4.3685	5.1925	3.8925
H12	4.2890	2.8709	2.1832	1.0912	2.9039	5.1176	4.7853	3.1432	3.0716	2.5166	1.7612		1.7667	3.1863	3.9081	2.3308
H13	4.1297	2.8233	2.1744	1.0932	3.5427	5.2165	4.2825	2.5467	2.5222	3.0750	1.7660	1.7667		4.1737	4.3718	3.1693
H14	2.8243	2.1659	2.8187	3.5424	1.0920	2.8590	3.8534	3.0725	3.7720	2.5808	4.3685	3.1863	4.1737		1.7590	1.7712
H15	2.7304	2.1682	3.5149	4.1642	1.0904	2.7143	3.7722	2.5249	4.3125	3.7684	5.1925	3.9081	4.3718	1.7590		1.7689
H16	3.4667	2.1699	2.8576	2.8884	1.0905	3.9003	4.3587	2.4922	3.8682	3.1641	3.8925	2.3308	3.1693	1.7712	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.607	C1	C2	C5	112.043
C1	C2	H8	104.998	C2	C1	O6	125.394
C2	C1	H7	114.672	C2	C3	C4	113.830
C2	C3	H9	109.000	C2	C3	H10	108.596
C2	C5	H14	110.579	C2	C5	H15	110.854
C2	C5	H16	110.985	C3	C2	C5	114.006
C3	C2	H8	106.982	C3	C4	H11	110.657
C3	C4	H12	111.745	C3	C4	H13	110.915
C4	C3	H9	108.910	C4	C3	H10	109.762
C5	C2	H8	109.700	O6	C1	H7	119.933
H9	C3	H10	106.484	H11	C4	H12	107.564
H11	C4	H13	107.846	H12	C4	H13	107.953
H14	C5	H15	107.414	H14	C5	H16	108.489
H15	C5	H16	108.404

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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