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	hartrees
Energy at 0K	-271.797006
Energy at 298.15K	-271.807690
HF Energy	-271.797006
Nuclear repulsion energy	238.749000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3014	19.37
2	A	3123	3006	25.16
3	A	3114	2998	37.49
4	A	3104	2988	39.46
5	A	3058	2944	21.12
6	A	3053	2939	17.32
7	A	3037	2924	28.11
8	A	3021	2909	34.05
9	A	2973	2862	22.20
10	A	2883	2776	115.42
11	A	1804	1737	207.56
12	A	1513	1457	4.73
13	A	1508	1452	11.79
14	A	1503	1447	6.16
15	A	1498	1442	9.04
16	A	1490	1435	0.51
17	A	1432	1379	9.44
18	A	1421	1368	1.68
19	A	1411	1358	3.57
20	A	1377	1326	6.26
21	A	1357	1306	1.01
22	A	1310	1261	2.55
23	A	1272	1225	0.65
24	A	1193	1148	1.21
25	A	1159	1115	3.46
26	A	1117	1076	2.93
27	A	1041	1002	0.32
28	A	1014	976	11.84
29	A	979	943	8.64
30	A	936	901	2.43
31	A	899	866	20.44
32	A	790	760	6.04
33	A	775	746	2.88
34	A	657	633	7.43
35	A	403	388	1.07
36	A	387	373	0.65
37	A	285	274	5.23
38	A	267	257	0.39
39	A	227	219	2.37
40	A	196	189	0.60
41	A	93	89	2.48
42	A	74	71	5.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.705	0.212
C2	-0.088	0.086	0.383
C3	1.064	-0.670	-0.325
C4	2.464	-0.156	0.032
C5	-0.244	1.544	-0.055
O6	-2.413	-0.273	-0.234
H7	-1.304	-1.770	0.535
H8	0.123	0.046	1.467
H9	1.002	-1.736	-0.067
H10	0.911	-0.606	-1.411
H11	3.234	-0.753	-0.469
H12	2.606	0.886	-0.273
H13	2.644	-0.217	1.112
H14	-0.425	1.608	-1.133
H15	-1.095	2.013	0.446
H16	0.654	2.123	0.180

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5174	2.4939	3.8782	2.5301	1.2136	1.1143	2.0903	2.6024	2.8021	4.6548	4.3108	4.1429	2.8384	2.7424	3.4787
C2	1.5174		1.5492	2.5869	1.5301	2.4326	2.2242	1.1046	2.1706	2.1667	3.5298	2.8854	2.8429	2.1743	2.1752	2.1772
C3	2.4939	1.5492		1.5333	2.5859	3.5013	2.7487	2.1469	1.0986	1.0983	2.1757	2.1911	2.1825	2.8391	3.5294	2.8681
C4	3.8782	2.5869	1.5333		3.1980	4.8857	4.1296	2.7533	2.1551	2.1664	1.0950	1.0944	1.0965	3.5791	4.1881	2.9139
C5	2.5301	1.5301	2.5859	3.1980		2.8353	3.5289	2.1663	3.5090	2.7922	4.1877	2.9329	3.5774	1.0950	1.0933	1.0935
O6	1.2136	2.4326	3.5013	4.8857	2.8353		2.0159	3.0700	3.7197	3.5424	5.6720	5.1513	5.2331	2.8808	2.7248	3.9137
H7	1.1143	2.2242	2.7487	4.1296	3.5289	2.0159		2.4903	2.3834	3.1693	4.7571	4.7950	4.2809	3.8684	3.7898	4.3720
H8	2.0903	1.1046	2.1469	2.7533	2.1663	3.0700	2.4903		2.5103	3.0538	3.7497	3.1462	2.5593	3.0817	2.5285	2.5006
H9	2.6024	2.1706	1.0986	2.1551	3.5090	3.7197	2.3834	2.5103		1.7581	2.4715	3.0806	2.5280	3.7891	4.3265	3.8829
H10	2.8021	2.1667	1.0983	2.1664	2.7922	3.5424	3.1693	3.0538	1.7581		2.5102	2.5282	3.0844	2.6011	3.7859	3.1692
H11	4.6548	3.5298	2.1757	1.0950	4.1877	5.6720	4.7571	3.7497	2.4715	2.5102		1.7653	1.7698	4.4041	5.2174	3.9172
H12	4.3108	2.8854	2.1911	1.0944	2.9329	5.1513	4.7950	3.1462	3.0806	2.5282	1.7653		1.7706	3.2319	3.9351	2.3551
H13	4.1429	2.8429	2.1825	1.0965	3.5774	5.2331	4.2809	2.5593	2.5280	3.0844	1.7698	1.7706		4.2169	4.4037	3.2100
H14	2.8384	2.1743	2.8391	3.5791	1.0950	2.8808	3.8684	3.0817	3.7891	2.6011	4.4041	3.2319	4.2169		1.7624	1.7749
H15	2.7424	2.1752	3.5294	4.1881	1.0933	2.7248	3.7898	2.5285	4.3265	3.7859	5.2174	3.9351	4.4037	1.7624		1.7724
H16	3.4787	2.1772	2.8681	2.9139	1.0935	3.9137	4.3720	2.5006	3.8829	3.1692	3.9172	2.3551	3.2100	1.7749	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.823	C1	C2	C5	112.244
C1	C2	H8	104.629	C2	C1	O6	125.568
C2	C1	H7	114.511	C2	C3	C4	114.115
C2	C3	H9	108.937	C2	C3	H10	108.647
C2	C5	H14	110.748	C2	C5	H15	110.922
C2	C5	H16	111.074	C3	C2	C5	114.226
C3	C2	H8	106.791	C3	C4	H11	110.639
C3	C4	H12	111.911	C3	C4	H13	111.093
C4	C3	H9	108.817	C4	C3	H10	109.718
C5	C2	H8	109.553	O6	C1	H7	119.921
H9	C3	H10	106.316	H11	C4	H12	107.462
H11	C4	H13	107.721	H12	C4	H13	107.832
H14	C5	H15	107.291	H14	C5	H16	108.386
H15	C5	H16	108.288

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

using model chemistry: B3LYPultrafine/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	0.080
2	C	0.182
3	C	-0.160
4	C	-0.587
5	C	-0.584
6	O	-0.380
7	H	0.103
8	H	0.147
9	H	0.138
10	H	0.151
11	H	0.150
12	H	0.150
13	H	0.147
14	H	0.160
15	H	0.164
16	H	0.140

	x	y	z	Total
	2.874	-0.463	0.885	3.043
CHELPG
AIM
ESP

	x	y	z
x	10.896	-0.222	0.343
y	-0.222	9.238	-0.261
z	0.343	-0.261	7.840

<r²>	206.350
(<r²>)^1/2	14.365

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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