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	hartrees
Energy at 0K	-271.494119
Energy at 298.15K	-271.504866
HF Energy	-271.196317
Nuclear repulsion energy	239.373528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3022	18.88
2	A	3165	3014	24.47
3	A	3158	3008	34.43
4	A	3148	2998	36.74
5	A	3099	2952	21.48
6	A	3087	2940	17.22
7	A	3074	2928	26.65
8	A	3057	2912	33.40
9	A	3017	2873	21.33
10	A	2934	2794	110.69
11	A	1780	1696	177.01
12	A	1535	1462	4.35
13	A	1528	1456	10.91
14	A	1523	1450	6.33
15	A	1518	1446	8.43
16	A	1510	1438	0.56
17	A	1449	1380	9.13
18	A	1442	1373	2.42
19	A	1426	1358	2.30
20	A	1396	1330	5.58
21	A	1375	1310	1.19
22	A	1326	1263	2.43
23	A	1290	1228	0.64
24	A	1211	1153	1.18
25	A	1177	1121	3.20
26	A	1131	1077	2.74
27	A	1058	1008	0.16
28	A	1029	980	11.31
29	A	990	943	7.48
30	A	946	901	3.13
31	A	916	873	17.45
32	A	800	762	5.56
33	A	787	749	2.41
34	A	663	632	7.70
35	A	408	389	0.94
36	A	390	372	0.63
37	A	290	276	4.73
38	A	268	256	0.48
39	A	232	221	2.88
40	A	201	191	0.50
41	A	92	87	2.51
42	A	72	68	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.369	-0.700	0.220
C2	-0.085	0.083	0.393
C3	1.056	-0.677	-0.317
C4	2.453	-0.152	0.020
C5	-0.234	1.535	-0.051
O6	-2.405	-0.262	-0.249
H7	-1.316	-1.758	0.552
H8	0.128	0.045	1.474
H9	1.000	-1.738	-0.046
H10	0.891	-0.623	-1.399
H11	3.220	-0.753	-0.474
H12	2.585	0.882	-0.303
H13	2.636	-0.195	1.097
H14	-0.409	1.591	-1.128
H15	-1.085	2.006	0.443
H16	0.663	2.110	0.184

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5144	2.4837	3.8660	2.5215	1.2184	1.1102	2.0904	2.6004	2.7808	4.6411	4.2907	4.1315	2.8260	2.7309	3.4679
C2	1.5144		1.5437	2.5753	1.5262	2.4321	2.2203	1.1016	2.1646	2.1594	3.5168	2.8722	2.8241	2.1667	2.1688	2.1706
C3	2.4837	1.5437		1.5299	2.5749	3.4863	2.7475	2.1424	1.0960	1.0959	2.1707	2.1839	2.1750	2.8195	3.5161	2.8590
C4	3.8660	2.5753	1.5299		3.1735	4.8663	4.1309	2.7490	2.1514	2.1622	1.0922	1.0915	1.0935	3.5422	4.1656	2.8892
C5	2.5215	1.5262	2.5749	3.1735		2.8248	3.5183	2.1624	3.4982	2.7824	4.1643	2.9046	3.5426	1.0923	1.0907	1.0909
O6	1.2184	2.4321	3.4863	4.8663	2.8248		2.0167	3.0784	3.7170	3.5094	5.6503	5.1193	5.2182	2.8614	2.7141	3.9015
H7	1.1102	2.2203	2.7475	4.1309	3.5183	2.0167		2.4869	2.3924	3.1568	4.7576	4.7871	4.2849	3.8550	3.7733	4.3601
H8	2.0904	1.1016	2.1424	2.7490	2.1624	3.0784	2.4869		2.5003	3.0466	3.7402	3.1455	2.5478	3.0734	2.5258	2.4924
H9	2.6004	2.1646	1.0960	2.1514	3.4982	3.7170	2.3924	2.5003		1.7562	2.4656	3.0726	2.5231	3.7734	4.3138	3.8695
H10	2.7808	2.1594	1.0959	2.1622	2.7824	3.5094	3.1568	3.0466	1.7562		2.5090	2.5171	3.0760	2.5821	3.7700	3.1668
H11	4.6411	3.5168	2.1707	1.0922	4.1643	5.6503	4.7576	3.7402	2.4656	2.5090		1.7618	1.7666	4.3690	5.1943	3.8941
H12	4.2907	2.8722	2.1839	1.0915	2.9046	5.1193	4.7871	3.1455	3.0726	2.5171	1.7618		1.7673	3.1854	3.9098	2.3323
H13	4.1315	2.8241	2.1750	1.0935	3.5426	5.2182	4.2849	2.5478	2.5231	3.0760	1.7666	1.7673		4.1731	4.3725	3.1685
H14	2.8260	2.1667	2.8195	3.5422	1.0923	2.8614	3.8550	3.0734	3.7734	2.5821	4.3690	3.1854	4.1731		1.7596	1.7717
H15	2.7309	2.1688	3.5161	4.1656	1.0907	2.7141	3.7733	2.5258	4.3138	3.7700	5.1943	3.9098	4.3725	1.7596		1.7695
H16	3.4679	2.1706	2.8590	2.8892	1.0909	3.9015	4.3601	2.4924	3.8695	3.1668	3.8941	2.3323	3.1685	1.7717	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.614	C1	C2	C5	112.048
C1	C2	H8	104.990	C2	C1	O6	125.389
C2	C1	H7	114.675	C2	C3	C4	113.834
C2	C3	H9	108.992	C2	C3	H10	108.598
C2	C5	H14	110.580	C2	C5	H15	110.849
C2	C5	H16	110.978	C3	C2	C5	114.014
C3	C2	H8	106.979	C3	C4	H11	110.650
C3	C4	H12	111.744	C3	C4	H13	110.912
C4	C3	H9	108.909	C4	C3	H10	109.759
C5	C2	H8	109.690	O6	C1	H7	119.934
H9	C3	H10	106.489	H11	C4	H12	107.567
H11	C4	H13	107.849	H12	C4	H13	107.958
H14	C5	H15	107.423	H14	C5	H16	108.491
H15	C5	H16	108.406

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

using model chemistry: B2PLYP/6-31+G**

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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Number	Element	Mulliken
1	C	0.111
2	C	0.115
3	C	-0.170
4	C	-0.552
5	C	-0.551
6	O	-0.382
7	H	0.105
8	H	0.150
9	H	0.137
10	H	0.149
11	H	0.147
12	H	0.145
13	H	0.142
14	H	0.156
15	H	0.160
16	H	0.138

	x	y	z	Total
	2.818	-0.498	0.920	3.006
CHELPG
AIM
ESP

	x	y	z
x	10.640	-0.223	0.362
y	-0.223	9.038	-0.270
z	0.362	-0.270	7.726

<r²>	205.040
(<r²>)^1/2	14.319

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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