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	hartrees
Energy at 0K	-270.492272
Energy at 298.15K	-270.502878
HF Energy	-269.927746
Nuclear repulsion energy	234.983512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3025	27.26
2	A	3133	3017	36.75
3	A	3129	3014	53.47
4	A	3119	3004	45.39
5	A	3075	2961	26.54
6	A	3031	2920	20.07
7	A	3021	2910	22.80
8	A	3017	2905	52.33
9	A	3008	2897	29.16
10	A	2960	2850	102.53
11	A	1584	1526	76.65
12	A	1551	1494	3.68
13	A	1541	1484	12.07
14	A	1535	1479	10.68
15	A	1534	1477	3.76
16	A	1519	1463	0.42
17	A	1463	1409	9.48
18	A	1455	1401	9.13
19	A	1428	1375	0.65
20	A	1406	1354	2.86
21	A	1368	1318	1.29
22	A	1334	1285	3.24
23	A	1308	1260	0.59
24	A	1229	1183	0.92
25	A	1171	1128	2.46
26	A	1129	1087	4.42
27	A	1056	1017	0.55
28	A	1034	996	9.61
29	A	1000	963	12.74
30	A	928	894	3.75
31	A	908	874	16.56
32	A	809	779	4.51
33	A	772	743	3.62
34	A	652	628	8.34
35	A	407	392	0.96
36	A	380	366	0.81
37	A	290	279	4.43
38	A	253	243	2.18
39	A	223	215	2.39
40	A	177	171	0.34
41	A	81	78	5.43
42	A	68	65	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.394	-0.712	0.232
C2	-0.083	0.073	0.418
C3	1.071	-0.708	-0.314
C4	2.492	-0.144	0.005
C5	-0.219	1.552	-0.048
O6	-2.460	-0.241	-0.270
H7	-1.358	-1.776	0.565
H8	0.144	0.045	1.507
H9	1.032	-1.774	-0.011
H10	0.887	-0.667	-1.407
H11	3.271	-0.768	-0.469
H12	2.608	0.887	-0.371
H13	2.671	-0.139	1.096
H14	-0.365	1.600	-1.143
H15	-1.092	2.032	0.427
H16	0.685	2.127	0.217

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5386	2.5243	3.9331	2.5661	1.2696	1.1148	2.1359	2.6587	2.8085	4.7169	4.3509	4.1944	2.8797	2.7678	3.5185
C2	1.5386		1.5740	2.6170	1.5568	2.4941	2.2500	1.1133	2.1997	2.1948	3.5698	2.9200	2.8443	2.2009	2.2037	2.2022
C3	2.5243	1.5740		1.5614	2.6158	3.5621	2.7951	2.1781	1.1096	1.1088	2.2059	2.2154	2.2074	2.8409	3.5686	2.9098
C4	3.9331	2.6170	1.5614		3.1983	4.9604	4.2183	2.7940	2.1885	2.2006	1.1050	1.1035	1.1062	3.5377	4.2139	2.9100
C5	2.5661	1.5568	2.6158	3.1983		2.8787	3.5702	2.1957	3.5540	2.8274	4.2120	2.9219	3.5383	1.1051	1.1036	1.1034
O6	1.2696	2.4941	3.5621	4.9604	2.8787		2.0657	3.1655	3.8223	3.5601	5.7583	5.1928	5.3106	2.9223	2.7434	3.9667
H7	1.1148	2.2500	2.7951	4.2183	3.5702	2.0657		2.5411	2.4578	3.1866	4.8483	4.8672	4.3806	3.9107	3.8196	4.4185
H8	2.1359	1.1133	2.1781	2.7940	2.1957	3.1655	2.5411		2.5304	3.0904	3.7876	3.2104	2.5667	3.1137	2.5770	2.5083
H9	2.6587	2.1997	1.1096	2.1885	3.5540	3.8223	2.4578	2.5304		1.7877	2.4970	3.1138	2.5665	3.8227	4.3807	3.9232
H10	2.8085	2.1948	1.1088	2.2006	2.8274	3.5601	3.1866	3.0904	1.7877		2.5637	2.5398	3.1190	2.6025	3.8163	3.2378
H11	4.7169	3.5698	2.2059	1.1050	4.2120	5.7583	4.8483	3.7876	2.4970	2.5637		1.7859	1.7911	4.3904	5.2610	3.9421
H12	4.3509	2.9200	2.2154	1.1035	2.9219	5.1928	4.8672	3.2104	3.1138	2.5398	1.7859		1.7913	3.1525	3.9541	2.3623
H13	4.1944	2.8443	2.2074	1.1062	3.5383	5.3106	4.3806	2.5667	2.5665	3.1190	1.7911	1.7913		4.1530	4.3951	3.1386
H14	2.8797	2.2009	2.8409	3.5377	1.1051	2.9223	3.9107	3.1137	3.8227	2.6025	4.3904	3.1525	4.1530		1.7833	1.7964
H15	2.7678	2.2037	3.5686	4.2139	1.1036	2.7434	3.8196	2.5770	4.3807	3.8163	5.2610	3.9541	4.3951	1.7833		1.7915
H16	3.5185	2.2022	2.9098	2.9100	1.1034	3.9667	4.4185	2.5083	3.9232	3.2378	3.9421	2.3623	3.1386	1.7964	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.385	C1	C2	C5	111.993
C1	C2	H8	106.199	C2	C1	O6	125.012
C2	C1	H7	115.051	C2	C3	C4	113.159
C2	C3	H9	108.876	C2	C3	H10	108.545
C2	C5	H14	110.395	C2	C5	H15	110.699
C2	C5	H16	110.592	C3	C2	C5	113.336
C3	C2	H8	107.048	C3	C4	H11	110.473
C3	C4	H12	111.307	C3	C4	H13	110.522
C4	C3	H9	108.865	C4	C3	H10	109.839
C5	C2	H8	109.520	O6	C1	H7	119.932
H9	C3	H10	107.393	H11	C4	H12	107.926
H11	C4	H13	108.191	H12	C4	H13	108.316
H14	C5	H15	107.686	H14	C5	H16	108.857
H15	C5	H16	108.531

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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