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	hartrees
Energy at 0K	-271.657815
Energy at 298.15K	-271.668598
HF Energy	-271.273620
Nuclear repulsion energy	240.557816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3006	17.99
2	A	3135	2996	23.96
3	A	3129	2991	30.13
4	A	3120	2982	33.57
5	A	3071	2935	19.60
6	A	3069	2934	15.27
7	A	3057	2922	22.35
8	A	3040	2905	26.72
9	A	3002	2869	16.52
10	A	2892	2765	118.54
11	A	1789	1710	157.48
12	A	1526	1459	3.72
13	A	1520	1453	9.75
14	A	1514	1447	5.35
15	A	1509	1443	8.02
16	A	1501	1435	0.26
17	A	1441	1377	8.34
18	A	1430	1366	1.76
19	A	1419	1356	3.07
20	A	1388	1327	5.71
21	A	1370	1309	0.93
22	A	1323	1264	2.71
23	A	1286	1229	0.79
24	A	1206	1152	1.58
25	A	1175	1123	3.39
26	A	1129	1079	2.81
27	A	1054	1007	0.10
28	A	1025	980	12.27
29	A	989	945	6.98
30	A	948	906	2.14
31	A	914	873	19.44
32	A	799	764	6.25
33	A	786	751	2.37
34	A	666	637	7.36
35	A	406	388	0.91
36	A	390	373	0.51
37	A	290	277	4.85
38	A	269	257	0.37
39	A	232	222	2.41
40	A	199	190	0.42
41	A	94	89	2.60
42	A	75	72	3.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.364	-0.697	0.220
C2	-0.084	0.083	0.394
C3	1.050	-0.672	-0.318
C4	2.442	-0.152	0.021
C5	-0.236	1.529	-0.051
O6	-2.388	-0.263	-0.249
H7	-1.305	-1.751	0.555
H8	0.130	0.044	1.469
H9	0.991	-1.730	-0.054
H10	0.884	-0.613	-1.395
H11	3.207	-0.743	-0.479
H12	2.571	0.882	-0.289
H13	2.626	-0.206	1.093
H14	-0.423	1.579	-1.122
H15	-1.079	2.000	0.447
H16	0.660	2.103	0.170

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5089	2.4729	3.8496	2.5094	1.2068	1.1077	2.0838	2.5868	2.7689	4.6240	4.2704	4.1141	2.8043	2.7214	3.4550
C2	1.5089		1.5370	2.5640	1.5201	2.4173	2.2087	1.0967	2.1551	2.1497	3.5032	2.8557	2.8137	2.1566	2.1606	2.1645
C3	2.4729	1.5370		1.5240	2.5629	3.4631	2.7329	2.1336	1.0916	1.0915	2.1641	2.1753	2.1664	2.8077	3.5011	2.8453
C4	3.8496	2.5640	1.5240		3.1622	4.8389	4.1083	2.7352	2.1443	2.1546	1.0880	1.0875	1.0895	3.5365	4.1483	2.8787
C5	2.5094	1.5201	2.5629	3.1622		2.8077	3.5018	2.1555	3.4821	2.7652	4.1465	2.8903	3.5365	1.0884	1.0867	1.0867
O6	1.2068	2.4173	3.4631	4.8389	2.8077		2.0079	3.0638	3.6896	3.4849	5.6203	5.0902	5.1913	2.8321	2.7061	3.8816
H7	1.1077	2.2087	2.7329	4.1083	3.5018	2.0079		2.4731	2.3761	3.1446	4.7371	4.7611	4.2580	3.8310	3.7591	4.3429
H8	2.0838	1.0967	2.1336	2.7352	2.1555	3.0638	2.4731		2.4922	3.0336	3.7258	3.1229	2.5369	3.0615	2.5158	2.4912
H9	2.5868	2.1551	1.0916	2.1443	3.4821	3.6896	2.3761	2.4922		1.7486	2.4621	3.0616	2.5124	3.7537	4.2956	3.8544
H10	2.7689	2.1497	1.0915	2.1546	2.7652	3.4849	3.1446	3.0336	1.7486		2.5000	2.5107	3.0644	2.5663	3.7515	3.1430
H11	4.6240	3.5032	2.1641	1.0880	4.1465	5.6203	4.7371	3.7258	2.4621	2.5000		1.7551	1.7599	4.3561	5.1717	3.8745
H12	4.2704	2.8557	2.1753	1.0875	2.8903	5.0902	4.7611	3.1229	3.0616	2.5107	1.7551		1.7597	3.1845	3.8876	2.3146
H13	4.1141	2.8137	2.1664	1.0895	3.5365	5.1913	4.2580	2.5369	2.5124	3.0644	1.7599	1.7597		4.1696	4.3599	3.1704
H14	2.8043	2.1566	2.8077	3.5365	1.0884	2.8321	3.8310	3.0615	3.7537	2.5663	4.3561	3.1845	4.1696		1.7521	1.7651
H15	2.7214	2.1606	3.5011	4.1483	1.0867	2.7061	3.7591	2.5158	4.2956	3.7515	5.1717	3.8876	4.3599	1.7521		1.7631
H16	3.4550	2.1645	2.8453	2.8787	1.0867	3.8816	4.3429	2.4912	3.8544	3.1430	3.8745	2.3146	3.1704	1.7651	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.560	C1	C2	C5	111.883
C1	C2	H8	105.110	C2	C1	O6	125.415
C2	C1	H7	114.289	C2	C3	C4	113.779
C2	C3	H9	108.971	C2	C3	H10	108.550
C2	C5	H14	110.438	C2	C5	H15	110.862
C2	C5	H16	111.175	C3	C2	C5	113.928
C3	C2	H8	107.024	C3	C4	H11	110.787
C3	C4	H12	111.720	C3	C4	H13	110.882
C4	C3	H9	109.014	C4	C3	H10	109.821
C5	C2	H8	109.855	O6	C1	H7	120.293
H9	C3	H10	106.445	H11	C4	H12	107.567
H11	C4	H13	107.848	H12	C4	H13	107.873
H14	C5	H15	107.330	H14	C5	H16	108.487
H15	C5	H16	108.427

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/cc-pVTZ

States and conformations

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