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	hartrees
Energy at 0K	-270.907598
Energy at 298.15K	-270.918429
HF Energy	-270.017286
Nuclear repulsion energy	239.372005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3013	19.30
2	A	3156	3005	23.31
3	A	3148	2998	35.05
4	A	3137	2987	33.93
5	A	3086	2938	22.83
6	A	3080	2933	12.61
7	A	3065	2919	19.51
8	A	3046	2901	30.71
9	A	3015	2872	17.73
10	A	2941	2801	103.92
11	A	1821	1734	122.73
12	A	1559	1485	3.12
13	A	1555	1480	9.01
14	A	1547	1473	4.65
15	A	1544	1470	7.09
16	A	1537	1463	1.44
17	A	1476	1405	8.78
18	A	1468	1398	3.01
19	A	1450	1381	2.15
20	A	1426	1358	3.06
21	A	1406	1339	2.31
22	A	1349	1285	1.33
23	A	1319	1256	0.27
24	A	1233	1174	1.38
25	A	1200	1143	3.96
26	A	1150	1095	3.32
27	A	1080	1028	0.06
28	A	1047	997	9.76
29	A	1003	955	6.05
30	A	957	912	5.33
31	A	937	892	11.39
32	A	814	775	5.51
33	A	798	760	2.41
34	A	672	640	8.85
35	A	416	396	0.71
36	A	396	377	0.66
37	A	307	292	5.18
38	A	268	255	0.75
39	A	242	230	2.83
40	A	210	200	0.40
41	A	96	91	2.32
42	A	74	70	4.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.704	0.215
C2	-0.082	0.073	0.405
C3	1.058	-0.685	-0.303
C4	2.452	-0.136	0.008
C5	-0.239	1.522	-0.049
O6	-2.399	-0.246	-0.255
H7	-1.330	-1.770	0.534
H8	0.127	0.045	1.490
H9	1.018	-1.746	-0.012
H10	0.880	-0.655	-1.389
H11	3.225	-0.748	-0.472
H12	2.573	0.892	-0.350
H13	2.641	-0.142	1.090
H14	-0.410	1.568	-1.131
H15	-1.099	1.991	0.440
H16	0.655	2.110	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5172	2.4843	3.8710	2.5117	1.2193	1.1135	2.1051	2.6169	2.7652	4.6482	4.2923	4.1452	2.8107	2.7174	3.4678
C2	1.5172		1.5412	2.5734	1.5268	2.4301	2.2290	1.1053	2.1660	2.1617	3.5188	2.8790	2.8164	2.1686	2.1712	2.1772
C3	2.4843	1.5412		1.5301	2.5725	3.4852	2.7532	2.1478	1.1009	1.1007	2.1748	2.1871	2.1777	2.8136	3.5165	2.8661
C4	3.8710	2.5734	1.5301		3.1614	4.8595	4.1529	2.7624	2.1556	2.1662	1.0970	1.0960	1.0981	3.5205	4.1622	2.8823
C5	2.5117	1.5268	2.5725	3.1614		2.7993	3.5168	2.1643	3.5017	2.7906	4.1635	2.8968	3.5159	1.0968	1.0952	1.0955
O6	1.2193	2.4301	3.4852	4.8595	2.7993		2.0222	3.0840	3.7399	3.4938	5.6510	5.1011	5.2177	2.8313	2.6783	3.8824
H7	1.1135	2.2290	2.7532	4.1529	3.5168	2.0222		2.5154	2.4108	3.1349	4.7755	4.8059	4.3273	3.8423	3.7685	4.3717
H8	2.1051	1.1053	2.1478	2.7624	2.1643	3.0840	2.5154		2.5009	3.0566	3.7516	3.1754	2.5522	3.0788	2.5285	2.4977
H9	2.6169	2.1660	1.1009	2.1556	3.5017	3.7399	2.4108	2.5009		1.7623	2.4654	3.0805	2.5339	3.7781	4.3185	3.8780
H10	2.7652	2.1617	1.1007	2.1662	2.7906	3.4938	3.1349	3.0566	1.7623		2.5198	2.5172	3.0839	2.5829	3.7766	3.1907
H11	4.6482	3.5188	2.1748	1.0970	4.1635	5.6510	4.7755	3.7516	2.4654	2.5198		1.7698	1.7745	4.3606	5.1999	3.9002
H12	4.2923	2.8790	2.1871	1.0960	2.8968	5.1011	4.8059	3.1754	3.0805	2.5172	1.7698		1.7746	3.1561	3.9136	2.3345
H13	4.1452	2.8164	2.1777	1.0981	3.5159	5.2177	4.3273	2.5522	2.5339	3.0839	1.7745	1.7746		4.1434	4.3548	3.1355
H14	2.8107	2.1686	2.8136	3.5205	1.0968	2.8313	3.8423	3.0788	3.7781	2.5829	4.3606	3.1561	4.1434		1.7674	1.7796
H15	2.7174	2.1712	3.5165	4.1622	1.0952	2.6783	3.7685	2.5285	4.3185	3.7766	5.1999	3.9136	4.3548	1.7674		1.7767
H16	3.4678	2.1772	2.8661	2.8823	1.0955	3.8824	4.3717	2.4977	3.8780	3.1907	3.9002	2.3345	3.1355	1.7796	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.640	C1	C2	C5	111.204
C1	C2	H8	105.701	C2	C1	O6	124.895
C2	C1	H7	114.978	C2	C3	C4	113.836
C2	C3	H9	108.995	C2	C3	H10	108.673
C2	C5	H14	110.418	C2	C5	H15	110.726
C2	C5	H16	111.186	C3	C2	C5	113.965
C3	C2	H8	107.350	C3	C4	H11	110.675
C3	C4	H12	111.715	C3	C4	H13	110.836
C4	C3	H9	108.937	C4	C3	H10	109.774
C5	C2	H8	109.585	O6	C1	H7	120.125
H9	C3	H10	106.354	H11	C4	H12	107.616
H11	C4	H13	107.881	H12	C4	H13	107.962
H14	C5	H15	107.468	H14	C5	H16	108.537
H15	C5	H16	108.391

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

using model chemistry: QCISD/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/6-31G*

States and conformations

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