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	hartrees
Energy at 0K	-271.873192
Energy at 298.15K	-271.883911
HF Energy	-271.873192
Nuclear repulsion energy	239.503911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3011	19.19
2	A	3110	3002	24.81
3	A	3102	2995	36.18
4	A	3093	2986	37.39
5	A	3048	2942	20.24
6	A	3047	2941	14.14
7	A	3032	2927	24.14
8	A	3016	2912	28.62
9	A	2970	2867	18.31
10	A	2858	2759	118.41
11	A	1803	1741	194.32
12	A	1513	1461	4.42
13	A	1507	1455	11.85
14	A	1502	1450	5.78
15	A	1497	1445	8.58
16	A	1489	1438	0.56
17	A	1435	1385	9.69
18	A	1424	1374	1.80
19	A	1414	1365	3.30
20	A	1380	1333	5.72
21	A	1360	1313	0.92
22	A	1315	1270	3.19
23	A	1278	1234	0.85
24	A	1195	1154	1.31
25	A	1160	1120	3.44
26	A	1120	1081	3.32
27	A	1040	1004	0.43
28	A	1015	980	11.05
29	A	985	951	8.56
30	A	940	908	1.45
31	A	896	865	22.80
32	A	793	765	6.05
33	A	777	750	3.51
34	A	663	640	7.00
35	A	405	391	1.00
36	A	388	375	0.58
37	A	286	276	5.42
38	A	267	258	0.37
39	A	226	218	2.27
40	A	194	187	0.43
41	A	93	90	3.00
42	A	74	71	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.701	0.212
C2	-0.088	0.087	0.385
C3	1.059	-0.671	-0.320
C4	2.456	-0.156	0.028
C5	-0.240	1.540	-0.054
O6	-2.403	-0.272	-0.237
H7	-1.303	-1.762	0.539
H8	0.121	0.048	1.465
H9	0.997	-1.732	-0.056
H10	0.903	-0.615	-1.402
H11	3.223	-0.757	-0.466
H12	2.599	0.879	-0.286
H13	2.637	-0.207	1.105
H14	-0.422	1.603	-1.129
H15	-1.087	2.012	0.446
H16	0.657	2.116	0.177

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5150	2.4877	3.8699	2.5240	1.2053	1.1126	2.0866	2.5966	2.7902	4.6434	4.3016	4.1357	2.8291	2.7373	3.4706
C2	1.5150		1.5451	2.5806	1.5258	2.4242	2.2181	1.1011	2.1634	2.1606	3.5207	2.8807	2.8341	2.1681	2.1695	2.1716
C3	2.4877	1.5451		1.5291	2.5786	3.4866	2.7405	2.1413	1.0952	1.0949	2.1700	2.1852	2.1763	2.8318	3.5198	2.8597
C4	3.8699	2.5806	1.5291		3.1867	4.8683	4.1202	2.7501	2.1494	2.1605	1.0919	1.0912	1.0932	3.5661	4.1745	2.9025
C5	2.5240	1.5258	2.5786	3.1867		2.8278	3.5197	2.1600	3.4985	2.7871	4.1757	2.9245	3.5602	1.0919	1.0903	1.0903
O6	1.2053	2.4242	3.4866	4.8683	2.8278		2.0084	3.0612	3.7053	3.5226	5.6515	5.1334	5.2167	2.8694	2.7230	3.9033
H7	1.1126	2.2181	2.7405	4.1202	3.5197	2.0084		2.4825	2.3764	3.1550	4.7440	4.7840	4.2742	3.8575	3.7814	4.3606
H8	2.0866	1.1011	2.1413	2.7501	2.1600	3.0612	2.4825		2.5001	3.0454	3.7417	3.1468	2.5551	3.0727	2.5207	2.4952
H9	2.5966	2.1634	1.0952	2.1494	3.4985	3.7053	2.3764	2.5001		1.7523	2.4642	3.0721	2.5227	3.7798	4.3140	3.8704
H10	2.7902	2.1606	1.0949	2.1605	2.7871	3.5226	3.1550	3.0454	1.7523		2.5052	2.5203	3.0756	2.5976	3.7779	3.1639
H11	4.6434	3.5207	2.1700	1.0919	4.1757	5.6515	4.7440	3.7417	2.4642	2.5052		1.7597	1.7645	4.3921	5.2025	3.9053
H12	4.3016	2.8807	2.1852	1.0912	2.9245	5.1334	4.7840	3.1468	3.0721	2.5203	1.7597		1.7653	3.2190	3.9248	2.3492
H13	4.1357	2.8341	2.1763	1.0932	3.5602	5.2167	4.2742	2.5551	2.5227	3.0756	1.7645	1.7653		4.1982	4.3846	3.1909
H14	2.8291	2.1681	2.8318	3.5661	1.0919	2.8694	3.8575	3.0727	3.7798	2.5976	4.3921	3.2190	4.1982		1.7573	1.7695
H15	2.7373	2.1695	3.5198	4.1745	1.0903	2.7230	3.7814	2.5207	4.3140	3.7779	5.2025	3.9248	4.3846	1.7573		1.7668
H16	3.4706	2.1716	2.8597	2.9025	1.0903	3.9033	4.3606	2.4952	3.8704	3.1639	3.9053	2.3492	3.1909	1.7695	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.769	C1	C2	C5	112.209
C1	C2	H8	104.694	C2	C1	O6	125.655
C2	C1	H7	114.292	C2	C3	C4	114.165
C2	C3	H9	108.853	C2	C3	H10	108.646
C2	C5	H14	110.746	C2	C5	H15	110.953
C2	C5	H16	111.121	C3	C2	C5	114.211
C3	C2	H8	106.834	C3	C4	H11	110.666
C3	C4	H12	111.933	C3	C4	H13	111.087
C4	C3	H9	108.860	C4	C3	H10	109.739
C5	C2	H8	109.561	O6	C1	H7	120.053
H9	C3	H10	106.281	H11	C4	H12	107.431
H11	C4	H13	107.708	H12	C4	H13	107.832
H14	C5	H15	107.278	H14	C5	H16	108.366
H15	C5	H16	108.241

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

using model chemistry: B3LYP/TZVP

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	0.079
2	C	-0.017
3	C	-0.207
4	C	-0.365
5	C	-0.387
6	O	-0.268
7	H	0.063
8	H	0.124
9	H	0.117
10	H	0.119
11	H	0.129
12	H	0.123
13	H	0.111
14	H	0.118
15	H	0.137
16	H	0.124

	x	y	z	Total
	2.759	-0.457	0.858	2.926
CHELPG
AIM
ESP

	x	y	z
x	10.752	-0.246	0.296
y	-0.246	9.246	-0.280
z	0.296	-0.280	7.898

<r²>	205.132
(<r²>)^1/2	14.322

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

using model chemistry: B3LYP/TZVP

States and conformations

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