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	hartrees
Energy at 0K	-271.630879
Energy at 298.15K	-271.641643
HF Energy	-271.273522
Nuclear repulsion energy	240.276262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3016	18.02
2	A	3134	3007	23.66
3	A	3128	3001	30.94
4	A	3119	2993	33.68
5	A	3071	2947	19.79
6	A	3065	2940	14.22
7	A	3052	2928	23.00
8	A	3036	2913	27.23
9	A	2999	2877	16.90
10	A	2888	2771	119.20
11	A	1786	1713	157.11
12	A	1523	1461	3.60
13	A	1517	1455	9.66
14	A	1511	1450	5.25
15	A	1506	1445	7.96
16	A	1498	1437	0.29
17	A	1438	1379	8.54
18	A	1427	1369	1.60
19	A	1416	1359	2.70
20	A	1385	1329	5.89
21	A	1367	1312	0.89
22	A	1320	1267	2.59
23	A	1283	1231	0.75
24	A	1204	1155	1.56
25	A	1172	1125	3.42
26	A	1127	1081	2.87
27	A	1051	1008	0.10
28	A	1022	981	12.12
29	A	986	946	6.96
30	A	945	907	2.19
31	A	911	874	19.29
32	A	797	765	6.13
33	A	784	752	2.51
34	A	665	638	7.37
35	A	404	388	0.90
36	A	389	373	0.51
37	A	289	277	4.94
38	A	268	257	0.37
39	A	231	221	2.33
40	A	197	189	0.41
41	A	94	90	2.49
42	A	75	72	3.96

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.697	0.219
C2	-0.084	0.083	0.394
C3	1.051	-0.674	-0.317
C4	2.444	-0.152	0.020
C5	-0.235	1.530	-0.051
O6	-2.391	-0.263	-0.249
H7	-1.308	-1.753	0.554
H8	0.129	0.044	1.471
H9	0.993	-1.733	-0.051
H10	0.885	-0.617	-1.396
H11	3.210	-0.746	-0.477
H12	2.574	0.882	-0.294
H13	2.629	-0.201	1.094
H14	-0.419	1.582	-1.123
H15	-1.080	2.002	0.446
H16	0.660	2.106	0.174

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5111	2.4765	3.8549	2.5128	1.2077	1.1092	2.0867	2.5912	2.7722	4.6298	4.2765	4.1197	2.8100	2.7237	3.4591
C2	1.5111		1.5390	2.5668	1.5220	2.4201	2.2119	1.0980	2.1576	2.1528	3.5070	2.8602	2.8157	2.1596	2.1628	2.1667
C3	2.4765	1.5390		1.5259	2.5662	3.4677	2.7361	2.1363	1.0927	1.0926	2.1664	2.1778	2.1690	2.8109	3.5052	2.8499
C4	3.8549	2.5668	1.5259		3.1647	4.8446	4.1141	2.7390	2.1468	2.1570	1.0890	1.0884	1.0904	3.5373	4.1525	2.8817
C5	2.5128	1.5220	2.5662	3.1647		2.8112	3.5065	2.1579	3.4864	2.7704	4.1512	2.8937	3.5368	1.0893	1.0877	1.0877
O6	1.2077	2.4201	3.4677	4.8446	2.8112		2.0101	3.0670	3.6955	3.4896	5.6272	5.0963	5.1969	2.8389	2.7074	3.8858
H7	1.1092	2.2119	2.7361	4.1141	3.5065	2.0101		2.4771	2.3794	3.1466	4.7424	4.7679	4.2654	3.8376	3.7634	4.3481
H8	2.0867	1.0980	2.1363	2.7390	2.1579	3.0670	2.4771		2.4942	3.0375	3.7296	3.1297	2.5393	3.0651	2.5191	2.4925
H9	2.5912	2.1576	1.0927	2.1468	3.4864	3.6955	2.3794	2.4942		1.7502	2.4639	3.0649	2.5163	3.7590	4.3003	3.8591
H10	2.7722	2.1528	1.0926	2.1570	2.7704	3.4896	3.1466	3.0375	1.7502		2.5035	2.5128	3.0678	2.5712	3.7567	3.1508
H11	4.6298	3.5070	2.1664	1.0890	4.1512	5.6272	4.7424	3.7296	2.4639	2.5035		1.7566	1.7613	4.3596	5.1776	3.8801
H12	4.2765	2.8602	2.1778	1.0884	2.8937	5.0963	4.7679	3.1297	3.0649	2.5128	1.7566		1.7613	3.1839	3.8933	2.3197
H13	4.1197	2.8157	2.1690	1.0904	3.5368	5.1969	4.2654	2.5393	2.5163	3.0678	1.7613	1.7613		4.1691	4.3620	3.1688
H14	2.8100	2.1596	2.8109	3.5373	1.0893	2.8389	3.8376	3.0651	3.7590	2.5712	4.3596	3.1839	4.1691		1.7538	1.7666
H15	2.7237	2.1628	3.5052	4.1525	1.0877	2.7074	3.7634	2.5191	4.3003	3.7567	5.1776	3.8933	4.3620	1.7538		1.7645
H16	3.4591	2.1667	2.8499	2.8817	1.0877	3.8858	4.3481	2.4925	3.8591	3.1508	3.8801	2.3197	3.1688	1.7666	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.569	C1	C2	C5	111.883
C1	C2	H8	105.109	C2	C1	O6	125.410
C2	C1	H7	114.282	C2	C3	C4	113.756
C2	C3	H9	108.958	C2	C3	H10	108.595
C2	C5	H14	110.493	C2	C5	H15	110.851
C2	C5	H16	111.156	C3	C2	C5	113.934
C3	C2	H8	107.026	C3	C4	H11	110.783
C3	C4	H12	111.732	C3	C4	H13	110.902
C4	C3	H9	109.015	C4	C3	H10	109.824
C5	C2	H8	109.840	O6	C1	H7	120.305
H9	C3	H10	106.433	H11	C4	H12	107.555
H11	C4	H13	107.832	H12	C4	H13	107.870
H14	C5	H15	107.337	H14	C5	H16	108.473
H15	C5	H16	108.408

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.078
2	C	-0.044
3	C	-0.190
4	C	-0.338
5	C	-0.335
6	O	-0.241
7	H	0.073
8	H	0.112
9	H	0.105
10	H	0.111
11	H	0.118
12	H	0.111
13	H	0.103
14	H	0.109
15	H	0.122
16	H	0.108

	x	y	z	Total
	2.584	-0.460	0.836	2.754
CHELPG
AIM
ESP

	x	y	z
x	10.639	-0.217	0.254
y	-0.217	9.212	-0.261
z	0.254	-0.261	7.822

<r²>	203.333
(<r²>)^1/2	14.259

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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