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	hartrees
Energy at 0K	-271.068537
Energy at 298.15K	-271.079397
HF Energy	-270.073319
Nuclear repulsion energy	240.474725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3022	16.55
2	A	3180	3012	20.92
3	A	3177	3009	28.02
4	A	3166	2998	28.39
5	A	3118	2953	18.97
6	A	3092	2928	12.89
7	A	3081	2918	21.17
8	A	3068	2906	27.13
9	A	3044	2883	16.25
10	A	2934	2779	123.78
11	A	1780	1686	110.10
12	A	1552	1470	4.03
13	A	1542	1461	17.09
14	A	1536	1455	9.43
15	A	1533	1452	8.62
16	A	1522	1442	0.66
17	A	1460	1383	11.93
18	A	1450	1373	5.50
19	A	1434	1358	2.65
20	A	1403	1329	5.03
21	A	1387	1314	1.96
22	A	1340	1270	2.76
23	A	1298	1230	1.70
24	A	1220	1156	2.00
25	A	1192	1129	3.04
26	A	1138	1078	3.11
27	A	1077	1020	0.15
28	A	1042	987	11.78
29	A	995	942	9.09
30	A	956	906	7.64
31	A	933	884	12.99
32	A	810	767	5.03
33	A	793	751	2.91
34	A	676	641	7.62
35	A	419	396	0.77
36	A	391	370	0.54
37	A	310	293	3.95
38	A	265	251	1.18
39	A	245	232	2.65
40	A	207	196	0.25
41	A	98	93	1.92
42	A	78	74	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.379	-0.681	0.235
C2	-0.084	0.075	0.429
C3	1.035	-0.708	-0.276
C4	2.428	-0.139	-0.025
C5	-0.208	1.517	-0.037
O6	-2.372	-0.235	-0.301
H7	-1.370	-1.729	0.609
H8	0.126	0.046	1.510
H9	1.007	-1.753	0.058
H10	0.827	-0.720	-1.353
H11	3.194	-0.777	-0.474
H12	2.540	0.858	-0.453
H13	2.634	-0.073	1.047
H14	-0.341	1.558	-1.121
H15	-1.077	1.997	0.414
H16	0.678	2.097	0.225

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5116	2.4675	3.8544	2.5058	1.2137	1.1125	2.1021	2.6211	2.7188	4.6284	4.2661	4.1392	2.8158	2.7013	3.4569
C2	1.5116		1.5373	2.5623	1.5210	2.4215	2.2223	1.1017	2.1603	2.1539	3.5052	2.8770	2.7916	2.1606	2.1640	2.1707
C3	2.4675	1.5373		1.5260	2.5604	3.4397	2.7583	2.1415	1.0966	1.0968	2.1692	2.1796	2.1710	2.7828	3.5015	2.8721
C4	3.8544	2.5623	1.5260		3.1137	4.8093	4.1659	2.7732	2.1518	2.1600	1.0926	1.0913	1.0937	3.4285	4.1292	2.8507
C5	2.5058	1.5210	2.5604	3.1137		2.7974	3.5081	2.1611	3.4894	2.7946	4.1263	2.8561	3.4323	1.0928	1.0913	1.0910
O6	1.2137	2.4215	3.4397	4.8093	2.7974		2.0160	3.0985	3.7211	3.4026	5.5950	5.0345	5.1871	2.8302	2.6782	3.8758
H7	1.1125	2.2223	2.7583	4.1659	3.5081	2.0160		2.4900	2.4397	3.1138	4.7861	4.8070	4.3550	3.8541	3.7428	4.3566
H8	2.1021	1.1017	2.1415	2.7732	2.1611	3.0985	2.4900		2.4737	3.0458	3.7447	3.2152	2.5530	3.0703	2.5409	2.4822
H9	2.6211	2.1603	1.0966	2.1518	3.4894	3.7211	2.4397	2.4737		1.7575	2.4532	3.0704	2.5395	3.7637	4.3049	3.8671
H10	2.7188	2.1539	1.0968	2.1600	2.7946	3.4026	3.1138	3.0458	1.7575		2.5256	2.4971	3.0734	2.5708	3.7601	3.2327
H11	4.6284	3.5052	2.1692	1.0926	4.1263	5.5950	4.7861	3.7447	2.4532	2.5256		1.7613	1.7668	4.2861	5.1702	3.8828
H12	4.2661	2.8770	2.1796	1.0913	2.8561	5.0345	4.8070	3.2152	3.0704	2.4971	1.7613		1.7678	3.0395	3.8904	2.3366
H13	4.1392	2.7916	2.1710	1.0937	3.4323	5.1871	4.3550	2.5530	2.5395	3.0734	1.7668	1.7678		4.0267	4.2966	3.0345
H14	2.8158	2.1606	2.7828	3.4285	1.0928	2.8302	3.8541	3.0703	3.7637	2.5708	4.2861	3.0395	4.0267		1.7588	1.7731
H15	2.7013	2.1640	3.5015	4.1292	1.0913	2.6782	3.7428	2.5409	4.3049	3.7601	5.1702	3.8904	4.2966	1.7588		1.7688
H16	3.4569	2.1707	2.8721	2.8507	1.0910	3.8758	4.3566	2.4822	3.8671	3.2327	3.8828	2.3366	3.0345	1.7731	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.054	C1	C2	C5	111.434
C1	C2	H8	106.037	C2	C1	O6	125.013
C2	C1	H7	114.896	C2	C3	C4	113.529
C2	C3	H9	109.062	C2	C3	H10	108.550
C2	C5	H14	110.428	C2	C5	H15	110.791
C2	C5	H16	111.350	C3	C2	C5	113.685
C3	C2	H8	107.328	C3	C4	H11	110.775
C3	C4	H12	111.691	C3	C4	H13	110.854
C4	C3	H9	109.167	C4	C3	H10	109.795
C5	C2	H8	109.939	O6	C1	H7	120.078
H9	C3	H10	106.495	H11	C4	H12	107.510
H11	C4	H13	107.832	H12	C4	H13	108.019
H14	C5	H15	107.273	H14	C5	H16	108.570
H15	C5	H16	108.300

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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