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	hartrees
Energy at 0K	-271.549272
Energy at 298.15K	-271.560040
HF Energy	-271.199159
Nuclear repulsion energy	240.154113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3169	16.09
2	A	3161	3161	18.87
3	A	3155	3155	28.77
4	A	3146	3146	28.06
5	A	3094	3094	18.78
6	A	3084	3084	12.07
7	A	3072	3072	19.26
8	A	3053	3053	25.36
9	A	3017	3017	14.93
10	A	2894	2894	113.93
11	A	1811	1811	138.92
12	A	1531	1531	2.86
13	A	1525	1525	6.90
14	A	1517	1517	4.93
15	A	1514	1514	6.84
16	A	1503	1503	0.58
17	A	1445	1445	7.99
18	A	1432	1432	1.01
19	A	1420	1420	3.48
20	A	1389	1389	6.59
21	A	1375	1375	0.72
22	A	1323	1323	1.53
23	A	1287	1287	0.36
24	A	1208	1208	1.50
25	A	1179	1179	3.66
26	A	1131	1131	3.15
27	A	1058	1058	0.02
28	A	1027	1027	12.15
29	A	988	988	5.95
30	A	949	949	3.42
31	A	918	918	16.56
32	A	801	801	5.91
33	A	787	787	2.26
34	A	665	665	7.75
35	A	406	406	0.86
36	A	391	391	0.48
37	A	291	291	4.61
38	A	269	269	0.38
39	A	234	234	2.56
40	A	197	197	0.46
41	A	96	96	2.31
42	A	77	77	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.700	0.216
C2	-0.083	0.080	0.398
C3	1.053	-0.675	-0.316
C4	2.447	-0.146	0.019
C5	-0.242	1.527	-0.051
O6	-2.390	-0.260	-0.248
H7	-1.303	-1.761	0.546
H8	0.131	0.042	1.477
H9	1.000	-1.735	-0.046
H10	0.885	-0.622	-1.396
H11	3.216	-0.740	-0.478
H12	2.573	0.890	-0.301
H13	2.633	-0.189	1.094
H14	-0.423	1.575	-1.126
H15	-1.095	1.993	0.442
H16	0.649	2.112	0.176

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5126	2.4777	3.8581	2.5091	1.2068	1.1125	2.0933	2.5962	2.7705	4.6346	4.2791	4.1263	2.8051	2.7160	3.4601
C2	1.5126		1.5397	2.5679	1.5238	2.4193	2.2128	1.1001	2.1598	2.1566	3.5102	2.8633	2.8166	2.1625	2.1648	2.1716
C3	2.4777	1.5397		1.5274	2.5684	3.4685	2.7338	2.1395	1.0953	1.0950	2.1695	2.1808	2.1724	2.8107	3.5082	2.8585
C4	3.8581	2.5679	1.5274		3.1673	4.8448	4.1164	2.7429	2.1502	2.1605	1.0914	1.0909	1.0927	3.5366	4.1589	2.8899
C5	2.5091	1.5238	2.5684	3.1673		2.8006	3.5058	2.1628	3.4907	2.7749	4.1567	2.8969	3.5386	1.0916	1.0900	1.0901
O6	1.2068	2.4193	3.4685	4.8448	2.8006		2.0159	3.0691	3.7023	3.4889	5.6305	5.0939	5.1992	2.8293	2.6884	3.8782
H7	1.1125	2.2128	2.7338	4.1164	3.5058	2.0159		2.4845	2.3780	3.1394	4.7443	4.7709	4.2733	3.8339	3.7607	4.3526
H8	2.0933	1.1001	2.1395	2.7429	2.1628	3.0691	2.4845		2.4968	3.0438	3.7347	3.1371	2.5414	3.0713	2.5254	2.4987
H9	2.5962	2.1598	1.0953	2.1502	3.4907	3.7023	2.3780	2.4968		1.7534	2.4670	3.0704	2.5216	3.7617	4.3043	3.8694
H10	2.7705	2.1566	1.0950	2.1605	2.7749	3.4889	3.1394	3.0438	1.7534		2.5080	2.5165	3.0736	2.5716	3.7605	3.1629
H11	4.6346	3.5102	2.1695	1.0914	4.1567	5.6305	4.7443	3.7347	2.4670	2.5080		1.7607	1.7651	4.3614	5.1864	3.8919
H12	4.2791	2.8633	2.1808	1.0909	2.8969	5.0939	4.7709	3.1371	3.0704	2.5165	1.7607		1.7649	3.1821	3.9016	2.3283
H13	4.1263	2.8166	2.1724	1.0927	3.5386	5.1992	4.2733	2.5414	2.5216	3.0736	1.7651	1.7649		4.1693	4.3683	3.1735
H14	2.8051	2.1625	2.8107	3.5366	1.0916	2.8293	3.8339	3.0713	3.7617	2.5716	4.3614	3.1821	4.1693		1.7572	1.7706
H15	2.7160	2.1648	3.5082	4.1589	1.0900	2.6884	3.7607	2.5254	4.3043	3.7605	5.1864	3.9016	4.3683	1.7572		1.7687
H16	3.4601	2.1716	2.8585	2.8899	1.0901	3.8782	4.3526	2.4987	3.8694	3.1629	3.8919	2.3283	3.1735	1.7706	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.529	C1	C2	C5	111.446
C1	C2	H8	105.398	C2	C1	O6	125.280
C2	C1	H7	114.037	C2	C3	C4	113.705
C2	C3	H9	108.932	C2	C3	H10	108.701
C2	C5	H14	110.464	C2	C5	H15	110.735
C2	C5	H16	111.274	C3	C2	C5	113.941
C3	C2	H8	107.111	C3	C4	H11	110.774
C3	C4	H12	111.718	C3	C4	H13	110.930
C4	C3	H9	109.027	C4	C3	H10	109.852
C5	C2	H8	109.979	O6	C1	H7	120.681
H9	C3	H10	106.361	H11	C4	H12	107.568
H11	C4	H13	107.830	H12	C4	H13	107.854
H14	C5	H15	107.307	H14	C5	H16	108.497
H15	C5	H16	108.439

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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