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	hartrees
Energy at 0K	-271.001806
Energy at 298.15K	-271.012566
HF Energy	-270.051658
Nuclear repulsion energy	239.388500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3079	15.70
2	A	3167	3070	26.35
3	A	3164	3067	19.29
4	A	3156	3059	28.72
5	A	3106	3010	18.77
6	A	3074	2980	15.42
7	A	3066	2972	22.40
8	A	3052	2958	25.45
9	A	3029	2935	16.88
10	A	2939	2848	105.43
11	A	1733	1680	132.55
12	A	1503	1457	3.05
13	A	1493	1447	10.71
14	A	1488	1442	5.87
15	A	1484	1438	6.56
16	A	1473	1427	0.14
17	A	1418	1375	5.98
18	A	1398	1355	2.17
19	A	1391	1348	4.44
20	A	1364	1322	4.03
21	A	1350	1308	1.81
22	A	1303	1263	2.14
23	A	1259	1220	0.99
24	A	1191	1154	2.34
25	A	1170	1134	1.91
26	A	1114	1080	1.97
27	A	1057	1024	0.49
28	A	1021	989	12.01
29	A	968	938	5.81
30	A	938	909	7.92
31	A	920	892	11.06
32	A	799	774	4.22
33	A	777	753	1.89
34	A	660	640	7.68
35	A	407	394	0.73
36	A	382	370	0.55
37	A	296	287	3.45
38	A	264	256	0.74
39	A	238	230	3.48
40	A	204	198	0.33
41	A	95	92	1.70
42	A	72	70	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.378	-0.681	0.249
C2	-0.083	0.082	0.431
C3	1.031	-0.705	-0.293
C4	2.433	-0.152	-0.019
C5	-0.205	1.530	-0.039
O6	-2.379	-0.246	-0.307
H7	-1.369	-1.726	0.648
H8	0.139	0.046	1.517
H9	0.990	-1.761	0.024
H10	0.822	-0.688	-1.377
H11	3.200	-0.781	-0.496
H12	2.549	0.868	-0.411
H13	2.637	-0.129	1.063
H14	-0.360	1.566	-1.128
H15	-1.066	2.024	0.435
H16	0.701	2.101	0.208

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5142	2.4689	3.8570	2.5197	1.2255	1.1179	2.1065	2.6116	2.7358	4.6392	4.2730	4.1339	2.8256	2.7294	3.4733
C2	1.5142		1.5439	2.5671	1.5269	2.4340	2.2296	1.1085	2.1714	2.1639	3.5190	2.8732	2.8008	2.1699	2.1758	2.1770
C3	2.4689	1.5439		1.5319	2.5662	3.4404	2.7728	2.1522	1.1038	1.1041	2.1802	2.1893	2.1795	2.7907	3.5167	2.8690
C4	3.8570	2.5671	1.5319		3.1292	4.8217	4.1692	2.7679	2.1623	2.1737	1.1001	1.0993	1.1016	3.4617	4.1451	2.8515
C5	2.5197	1.5269	2.5662	3.1292		2.8198	3.5253	2.1768	3.5019	2.7870	4.1406	2.8570	3.4707	1.1005	1.0991	1.0988
O6	1.2255	2.4340	3.4404	4.8217	2.8198		2.0302	3.1230	3.7083	3.4040	5.6078	5.0534	5.2014	2.8341	2.7252	3.9060
H7	1.1179	2.2296	2.7728	4.1692	3.5253	2.0302		2.4843	2.4403	3.1590	4.8044	4.8172	4.3333	3.8741	3.7678	4.3731
H8	2.1065	1.1085	2.1522	2.7679	2.1768	3.1230	2.4843		2.4938	3.0623	3.7554	3.1936	2.5451	3.0904	2.5555	2.4998
H9	2.6116	2.1714	1.1038	2.1623	3.5019	3.7083	2.4403	2.4938		1.7722	2.4736	3.0881	2.5416	3.7708	4.3263	3.8775
H10	2.7358	2.1639	1.1041	2.1737	2.7870	3.4040	3.1590	3.0623	1.7722		2.5373	2.5173	3.0917	2.5579	3.7684	3.2105
H11	4.6392	3.5190	2.1802	1.1001	4.1406	5.6078	4.8044	3.7554	2.4736	2.5373		1.7749	1.7808	4.3106	5.1890	3.8791
H12	4.2730	2.8732	2.1893	1.0993	2.8570	5.0534	4.8172	3.1936	3.0881	2.5173	1.7749		1.7819	3.0761	3.8879	2.3065
H13	4.1339	2.8008	2.1795	1.1016	3.4707	5.2014	4.3333	2.5451	2.5416	3.0917	1.7808	1.7819		4.0811	4.3289	3.0748
H14	2.8256	2.1699	2.7907	3.4617	1.1005	2.8341	3.8741	3.0904	3.7708	2.5579	4.3106	3.0761	4.0811		1.7743	1.7874
H15	2.7294	2.1758	3.5167	4.1451	1.0991	2.7252	3.7678	2.5555	4.3263	3.7684	5.1890	3.8879	4.3289	1.7743		1.7823
H16	3.4733	2.1770	2.8690	2.8515	1.0988	3.9060	4.3731	2.4998	3.8775	3.2105	3.8791	2.3065	3.0748	1.7874	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.664	C1	C2	C5	111.893
C1	C2	H8	105.827	C2	C1	O6	125.013
C2	C1	H7	114.962	C2	C3	C4	113.146
C2	C3	H9	109.056	C2	C3	H10	108.462
C2	C5	H14	110.297	C2	C5	H15	110.846
C2	C5	H16	110.959	C3	C2	C5	113.371
C3	C2	H8	107.332	C3	C4	H11	110.790
C3	C4	H12	111.566	C3	C4	H13	110.642
C4	C3	H9	109.167	C4	C3	H10	110.037
C5	C2	H8	110.366	O6	C1	H7	120.011
H9	C3	H10	106.770	H11	C4	H12	107.613
H11	C4	H13	107.965	H12	C4	H13	108.123
H14	C5	H15	107.543	H14	C5	H16	108.724
H15	C5	H16	108.369

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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: MP2=FULL/aug-cc-pVDZ

States and conformations

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