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	hartrees
Energy at 0K	-271.644877
Energy at 298.15K	-271.655671
HF Energy	-271.644877
Nuclear repulsion energy	240.509922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3019	15.07
2	A	3161	3004	19.42
3	A	3158	3001	24.13
4	A	3145	2989	27.92
5	A	3099	2945	20.12
6	A	3082	2929	11.63
7	A	3068	2916	22.36
8	A	3055	2903	23.42
9	A	3024	2874	15.18
10	A	2947	2801	111.91
11	A	1890	1797	164.01
12	A	1522	1447	2.37
13	A	1516	1441	7.40
14	A	1512	1437	7.78
15	A	1507	1433	8.69
16	A	1497	1422	0.88
17	A	1446	1374	8.52
18	A	1427	1356	3.92
19	A	1421	1351	4.69
20	A	1387	1318	3.93
21	A	1371	1303	2.32
22	A	1317	1252	1.52
23	A	1280	1216	0.16
24	A	1200	1141	2.08
25	A	1183	1125	3.88
26	A	1132	1076	2.51
27	A	1064	1011	0.06
28	A	1025	975	13.83
29	A	979	931	7.41
30	A	950	903	8.08
31	A	921	875	10.07
32	A	808	768	6.51
33	A	784	745	2.96
34	A	663	630	9.15
35	A	410	390	0.76
36	A	394	374	0.70
37	A	301	286	6.55
38	A	262	249	0.45
39	A	231	219	2.14
40	A	197	187	0.39
41	A	110	104	2.16
42	A	85	80	3.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.377	-0.697	0.197
C2	-0.085	0.062	0.408
C3	1.054	-0.707	-0.284
C4	2.435	-0.122	-0.001
C5	-0.219	1.508	-0.049
O6	-2.390	-0.219	-0.248
H7	-1.337	-1.774	0.478
H8	0.109	0.026	1.493
H9	1.029	-1.753	0.045
H10	0.869	-0.714	-1.365
H11	3.220	-0.745	-0.438
H12	2.539	0.883	-0.419
H13	2.617	-0.057	1.077
H14	-0.339	1.552	-1.136
H15	-1.102	1.971	0.396
H16	0.659	2.094	0.229

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5133	2.4784	3.8606	2.5030	1.2054	1.1132	2.0996	2.6320	2.7354	4.6404	4.2673	4.1399	2.8132	2.6897	3.4554
C2	1.5133		1.5384	2.5598	1.5227	2.4125	2.2230	1.1025	2.1604	2.1575	3.5050	2.8709	2.7865	2.1606	2.1634	2.1717
C3	2.4784	1.5384		1.5261	2.5657	3.4786	2.7275	2.1415	1.0973	1.0974	2.1710	2.1789	2.1715	2.7876	3.5047	2.8745
C4	3.8606	2.5598	1.5261		3.1154	4.8322	4.1462	2.7688	2.1544	2.1606	1.0927	1.0929	1.0948	3.4333	4.1295	2.8490
C5	2.5030	1.5227	2.5657	3.1154		2.7806	3.5068	2.1635	3.4935	2.8028	4.1294	2.8524	3.4299	1.0942	1.0917	1.0919
O6	1.2054	2.4125	3.4786	4.8322	2.7806		2.0134	3.0546	3.7588	3.4796	5.6369	5.0529	5.1819	2.8510	2.6202	3.8564
H7	1.1132	2.2230	2.7275	4.1462	3.5068	2.0134		2.5212	2.4059	3.0637	4.7606	4.7839	4.3524	3.8293	3.7528	4.3598
H8	2.0996	1.1025	2.1415	2.7688	2.1635	3.0546	2.5212		2.4716	3.0483	3.7415	3.2088	2.5445	3.0721	2.5403	2.4857
H9	2.6320	2.1604	1.0973	2.1544	3.4935	3.7588	2.4059	2.4716		1.7587	2.4594	3.0728	2.5426	3.7673	4.3055	3.8695
H10	2.7354	2.1575	1.0974	2.1606	2.8028	3.4796	3.0637	3.0483	1.7587		2.5275	2.4970	3.0748	2.5786	3.7678	3.2360
H11	4.6404	3.5050	2.1710	1.0927	4.1294	5.6369	4.7606	3.7415	2.4594	2.5275		1.7638	1.7691	4.2926	5.1720	3.8804
H12	4.2673	2.8709	2.1789	1.0929	2.8524	5.0529	4.7839	3.2088	3.0728	2.4970	1.7638		1.7687	3.0404	3.8870	2.3283
H13	4.1399	2.7865	2.1715	1.0948	3.4299	5.1819	4.3524	2.5445	2.5426	3.0748	1.7691	1.7687		4.0282	4.2913	3.0301
H14	2.8132	2.1606	2.7876	3.4333	1.0942	2.8510	3.8293	3.0721	3.7673	2.5786	4.2926	3.0404	4.0282		1.7615	1.7752
H15	2.6897	2.1634	3.5047	4.1295	1.0917	2.6202	3.7528	2.5403	4.3055	3.7678	5.1720	3.8870	4.2913	1.7615		1.7740
H16	3.4554	2.1717	2.8745	2.8490	1.0919	3.8564	4.3598	2.4857	3.8695	3.2360	3.8804	2.3283	3.0301	1.7752	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.612	C1	C2	C5	111.065
C1	C2	H8	105.694	C2	C1	O6	124.711
C2	C1	H7	114.792	C2	C3	C4	113.294
C2	C3	H9	108.959	C2	C3	H10	108.721
C2	C5	H14	110.234	C2	C5	H15	110.607
C2	C5	H16	111.254	C3	C2	C5	113.894
C3	C2	H8	107.216	C3	C4	H11	110.903
C3	C4	H12	111.523	C3	C4	H13	110.822
C4	C3	H9	109.328	C4	C3	H10	109.799
C5	C2	H8	109.968	O6	C1	H7	120.495
H9	C3	H10	106.513	H11	C4	H12	107.610
H11	C4	H13	107.939	H12	C4	H13	107.890
H14	C5	H15	107.382	H14	C5	H16	108.589
H15	C5	H16	108.664

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

using model chemistry: M06-2X/6-31G**

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	0.301
2	C	-0.186
3	C	-0.227
4	C	-0.363
5	C	-0.349
6	O	-0.403
7	H	0.083
8	H	0.131
9	H	0.117
10	H	0.126
11	H	0.129
12	H	0.129
13	H	0.122
14	H	0.130
15	H	0.142
16	H	0.119

	x	y	z	Total
	2.513	-0.536	0.806	2.693
CHELPG
AIM
ESP

	x	y	z
x	9.408	-0.242	0.281
y	-0.242	8.177	-0.250
z	0.281	-0.250	6.960

<r²>	201.992
(<r²>)^1/2	14.212

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

using model chemistry: M06-2X/6-31G**

States and conformations

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