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	hartrees
Energy at 0K	-270.146879
Energy at 298.15K	-270.157775
HF Energy	-270.146879
Nuclear repulsion energy	239.666847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3025	12.30
2	A	3142	2977	9.43
3	A	3137	2971	25.86
4	A	3127	2962	23.31
5	A	3107	2943	4.68
6	A	3083	2920	7.29
7	A	3056	2894	21.12
8	A	3050	2889	5.61
9	A	3024	2865	8.18
10	A	2977	2820	87.75
11	A	1788	1694	96.43
12	A	1572	1489	5.53
13	A	1569	1486	6.81
14	A	1563	1480	10.08
15	A	1558	1476	18.30
16	A	1545	1463	0.67
17	A	1478	1400	18.39
18	A	1466	1388	7.62
19	A	1454	1377	0.62
20	A	1403	1329	4.32
21	A	1376	1303	1.43
22	A	1346	1275	3.95
23	A	1311	1242	1.13
24	A	1227	1162	1.43
25	A	1186	1124	4.20
26	A	1154	1093	5.51
27	A	1063	1007	2.32
28	A	1043	988	7.00
29	A	1018	964	22.69
30	A	972	921	2.56
31	A	927	878	18.04
32	A	824	781	6.40
33	A	805	763	4.60
34	A	678	642	7.38
35	A	423	401	0.97
36	A	404	383	0.88
37	A	308	292	9.03
38	A	271	256	1.15
39	A	228	216	1.63
40	A	192	182	0.33
41	A	114	108	2.23
42	A	89	84	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.711	0.188
C2	-0.077	0.046	0.421
C3	1.066	-0.706	-0.301
C4	2.447	-0.101	0.010
C5	-0.235	1.494	-0.056
O6	-2.407	-0.203	-0.230
H7	-1.310	-1.790	0.422
H8	0.128	0.016	1.503
H9	1.054	-1.760	0.005
H10	0.878	-0.674	-1.381
H11	3.241	-0.682	-0.469
H12	2.513	0.929	-0.353
H13	2.626	-0.098	1.091
H14	-0.342	1.511	-1.145
H15	-1.140	1.934	0.372
H16	0.627	2.102	0.227

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5170	2.4854	3.8709	2.4918	1.2271	1.1061	2.1226	2.6483	2.7419	4.6586	4.2503	4.1430	2.7881	2.6615	3.4505
C2	1.5170		1.5472	2.5622	1.5319	2.4317	2.2121	1.1017	2.1716	2.1630	3.5120	2.8438	2.7886	2.1608	2.1667	2.1817
C3	2.4854	1.5472		1.5398	2.5673	3.5098	2.7102	2.1572	1.0982	1.0971	2.1816	2.1834	2.1769	2.7586	3.5051	2.8907
C4	3.8709	2.5622	1.5398		3.1217	4.8614	4.1405	2.7604	2.1669	2.1748	1.0941	1.0937	1.0953	3.4228	4.1400	2.8663
C5	2.4918	1.5319	2.5673	3.1217		2.7614	3.4882	2.1783	3.5005	2.7741	4.1218	2.8216	3.4693	1.0950	1.0929	1.0925
O6	1.2271	2.4317	3.5098	4.8614	2.7614		2.0363	3.0787	3.8021	3.5119	5.6732	5.0499	5.2042	2.8356	2.5567	3.8376
H7	1.1061	2.2121	2.7102	4.1405	3.4882	2.0363		2.5497	2.4006	3.0465	4.7683	4.7549	4.3362	3.7806	3.7287	4.3522
H8	2.1226	1.1017	2.1572	2.7604	2.1783	3.0787	2.5497		2.5006	3.0586	3.7503	3.1566	2.5338	3.0773	2.5626	2.4957
H9	2.6483	2.1716	1.0982	2.1669	3.5005	3.8021	2.4006	2.5006		1.7701	2.4843	3.0801	2.5319	3.7383	4.3121	3.8922
H10	2.7419	2.1630	1.0971	2.1748	2.7741	3.5119	3.0465	3.0586	1.7701		2.5334	2.5102	3.0822	2.5138	3.7343	3.2184
H11	4.6586	3.5120	2.1816	1.0941	4.1218	5.6732	4.7683	3.7503	2.4843	2.5334		1.7711	1.7757	4.2549	5.1712	3.8820
H12	4.2503	2.8438	2.1834	1.0937	2.8216	5.0499	4.7549	3.1566	3.0801	2.5102	1.7711		1.7756	3.0196	3.8572	2.2960
H13	4.1430	2.7886	2.1769	1.0953	3.4693	5.2042	4.3362	2.5338	2.5319	3.0822	1.7757	1.7756		4.0497	4.3391	3.0960
H14	2.7881	2.1608	2.7586	3.4228	1.0950	2.8356	3.7806	3.0773	3.7383	2.5138	4.2549	3.0196	4.0497		1.7654	1.7809
H15	2.6615	2.1667	3.5051	4.1400	1.0929	2.5567	3.7287	2.5626	4.3121	3.7343	5.1712	3.8572	4.3391	1.7654		1.7803
H16	3.4505	2.1817	2.8907	2.8663	1.0925	3.8376	4.3522	2.4957	3.8922	3.2184	3.8820	2.2960	3.0960	1.7809	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.408	C1	C2	C5	109.625
C1	C2	H8	107.234	C2	C1	O6	124.452
C2	C1	H7	114.075	C2	C3	C4	112.198
C2	C3	H9	109.171	C2	C3	H10	108.571
C2	C5	H14	109.556	C2	C5	H15	110.150
C2	C5	H16	111.363	C3	C2	C5	112.975
C3	C2	H8	107.866	C3	C4	H11	110.709
C3	C4	H12	110.872	C3	C4	H13	110.263
C4	C3	H9	109.308	C4	C3	H10	109.997
C5	C2	H8	110.542	O6	C1	H7	121.471
H9	C3	H10	107.476	H11	C4	H12	108.101
H11	C4	H13	108.397	H12	C4	H13	108.413
H14	C5	H15	107.583	H14	C5	H16	108.999
H15	C5	H16	109.104

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

using model chemistry: M06-2X/3-21G*

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	0.302
2	C	-0.407
3	C	-0.384
4	C	-0.567
5	C	-0.537
6	O	-0.431
7	H	0.169
8	H	0.227
9	H	0.200
10	H	0.208
11	H	0.203
12	H	0.204
13	H	0.196
14	H	0.203
15	H	0.218
16	H	0.196

	x	y	z	Total
	2.500	-0.613	0.758	2.683
CHELPG
AIM
ESP

	x	y	z
x	8.647	-0.305	0.292
y	-0.305	7.418	-0.216
z	0.292	-0.216	6.241

<r²>	202.991
(<r²>)^1/2	14.248

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

using model chemistry: M06-2X/3-21G*

States and conformations

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