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	hartrees
Energy at 0K	-271.626650
Energy at 298.15K	-271.637216
HF Energy	-271.626650
Nuclear repulsion energy	238.349305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3035	22.41
2	A	3080	3027	27.98
3	A	3070	3017	43.71
4	A	3059	3007	44.51
5	A	3014	2962	22.03
6	A	3003	2952	21.67
7	A	2986	2934	35.60
8	A	2972	2921	38.40
9	A	2925	2875	24.69
10	A	2798	2750	148.96
11	A	1751	1721	206.20
12	A	1489	1464	4.17
13	A	1480	1454	11.28
14	A	1475	1450	6.10
15	A	1469	1444	8.08
16	A	1461	1436	0.35
17	A	1401	1377	8.10
18	A	1394	1370	1.31
19	A	1380	1356	3.47
20	A	1344	1321	8.13
21	A	1326	1303	0.99
22	A	1284	1262	3.17
23	A	1242	1221	1.31
24	A	1167	1147	1.65
25	A	1133	1113	2.67
26	A	1091	1072	2.90
27	A	1022	1004	0.42
28	A	996	979	11.63
29	A	960	944	9.49
30	A	917	901	3.30
31	A	880	865	24.40
32	A	775	762	5.23
33	A	762	749	3.14
34	A	647	636	6.13
35	A	401	394	1.07
36	A	379	373	0.53
37	A	287	282	3.86
38	A	266	262	0.66
39	A	228	224	2.95
40	A	191	188	0.37
41	A	83	81	3.19
42	A	62	61	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.379	-0.695	0.225
C2	-0.088	0.088	0.396
C3	1.055	-0.685	-0.316
C4	2.458	-0.161	0.017
C5	-0.222	1.547	-0.050
O6	-2.414	-0.266	-0.257
H7	-1.320	-1.758	0.578
H8	0.129	0.047	1.482
H9	0.994	-1.750	-0.038
H10	0.884	-0.636	-1.403
H11	3.228	-0.776	-0.470
H12	2.597	0.874	-0.323
H13	2.641	-0.188	1.101
H14	-0.391	1.604	-1.134
H15	-1.076	2.029	0.441
H16	0.684	2.116	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5201	2.4932	3.8800	2.5379	1.2198	1.1212	2.0983	2.6100	2.7890	4.6595	4.3096	4.1458	2.8479	2.7494	3.4868
C2	1.5201		1.5524	2.5859	1.5313	2.4423	2.2271	1.1082	2.1766	2.1692	3.5336	2.8882	2.8320	2.1749	2.1786	2.1790
C3	2.4932	1.5524		1.5350	2.5856	3.4947	2.7547	2.1506	1.1022	1.1017	2.1802	2.1934	2.1848	2.8286	3.5331	2.8710
C4	3.8800	2.5859	1.5350		3.1792	4.8814	4.1402	2.7596	2.1622	2.1725	1.0986	1.0978	1.1000	3.5437	4.1796	2.8921
C5	2.5379	1.5313	2.5856	3.1792		2.8521	3.5384	2.1730	3.5143	2.7964	4.1802	2.9116	3.5405	1.0983	1.0968	1.0967
O6	1.2198	2.4423	3.4947	4.8814	2.8521		2.0296	3.0964	3.7234	3.5117	5.6689	5.1400	5.2353	2.8916	2.7468	3.9334
H7	1.1212	2.2271	2.7547	4.1402	3.5384	2.0296		2.4842	2.3943	3.1692	4.7691	4.8044	4.2930	3.8854	3.7971	4.3783
H8	2.0983	1.1082	2.1506	2.7596	2.1730	3.0964	2.4842		2.5074	3.0595	3.7534	3.1676	2.5519	3.0885	2.5429	2.5013
H9	2.6100	2.1766	1.1022	2.1622	3.5143	3.7234	2.3943	2.5074		1.7655	2.4753	3.0886	2.5407	3.7907	4.3356	3.8855
H10	2.7890	2.1692	1.1017	2.1725	2.7964	3.5117	3.1692	3.0595	1.7655		2.5262	2.5261	3.0919	2.5916	3.7877	3.1866
H11	4.6595	3.5336	2.1802	1.0986	4.1802	5.6689	4.7691	3.7534	2.4753	2.5262		1.7722	1.7772	4.3816	5.2173	3.9079
H12	4.3096	2.8882	2.1934	1.0978	2.9116	5.1400	4.8044	3.1676	3.0886	2.5261	1.7722		1.7766	3.1813	3.9259	2.3386
H13	4.1458	2.8320	2.1848	1.1000	3.5405	5.2353	4.2930	2.5519	2.5407	3.0919	1.7772	1.7766		4.1715	4.3784	3.1572
H14	2.8479	2.1749	2.8286	3.5437	1.0983	2.8916	3.8854	3.0885	3.7907	2.5916	4.3816	3.1813	4.1715		1.7694	1.7812
H15	2.7494	2.1786	3.5331	4.1796	1.0968	2.7468	3.7971	2.5429	4.3356	3.7877	5.2173	3.9259	4.3784	1.7694		1.7796
H16	3.4868	2.1790	2.8710	2.8921	1.0967	3.9334	4.3783	2.5013	3.8855	3.1866	3.9079	2.3386	3.1572	1.7812	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.622	C1	C2	C5	112.356
C1	C2	H8	105.085	C2	C1	O6	125.843
C2	C1	H7	113.702	C2	C3	C4	113.901
C2	C3	H9	109.001	C2	C3	H10	108.555
C2	C5	H14	110.595	C2	C5	H15	110.902
C2	C5	H16	110.971	C3	C2	C5	113.946
C3	C2	H8	106.813	C3	C4	H11	110.622
C3	C4	H12	111.795	C3	C4	H13	110.957
C4	C3	H9	108.950	C4	C3	H10	109.722
C5	C2	H8	109.505	O6	C1	H7	120.408
H9	C3	H10	106.445	H11	C4	H12	107.585
H11	C4	H13	107.844	H12	C4	H13	107.874
H14	C5	H15	107.470	H14	C5	H16	108.440
H15	C5	H16	108.345

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

using model chemistry: B97D3/6-31+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	0.020
2	C	0.247
3	C	-0.177
4	C	-0.612
5	C	-0.648
6	O	-0.346
7	H	0.104
8	H	0.154
9	H	0.147
10	H	0.158
11	H	0.158
12	H	0.157
13	H	0.153
14	H	0.166
15	H	0.170
16	H	0.148

	x	y	z	Total
	2.817	-0.394	0.894	2.982
CHELPG
AIM
ESP

	x	y	z
x	11.337	-0.191	0.361
y	-0.191	9.554	-0.307
z	0.361	-0.307	8.059

<r²>	206.265
(<r²>)^1/2	14.362

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

using model chemistry: B97D3/6-31+G**

States and conformations

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