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	hartrees
Energy at 0K	-271.483035
Energy at 298.15K	-271.493764
HF Energy	-271.483035
Nuclear repulsion energy	239.870702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3045	13.07
2	A	3152	3032	18.34
3	A	3146	3026	24.54
4	A	3137	3018	29.79
5	A	3080	2963	19.86
6	A	3067	2951	14.51
7	A	3054	2938	22.53
8	A	3037	2921	29.81
9	A	2994	2880	17.81
10	A	2873	2763	127.80
11	A	1855	1785	181.92
12	A	1478	1422	4.32
13	A	1472	1416	10.46
14	A	1468	1412	5.53
15	A	1461	1406	8.50
16	A	1454	1399	2.68
17	A	1414	1360	7.42
18	A	1399	1345	4.07
19	A	1388	1335	3.91
20	A	1363	1311	2.60
21	A	1355	1303	2.72
22	A	1296	1247	1.75
23	A	1260	1212	0.26
24	A	1189	1144	3.06
25	A	1175	1130	3.00
26	A	1122	1079	1.20
27	A	1059	1019	0.42
28	A	1019	980	13.19
29	A	970	933	6.71
30	A	941	905	11.32
31	A	917	882	10.90
32	A	804	773	6.95
33	A	781	751	3.21
34	A	656	631	7.11
35	A	406	390	1.13
36	A	393	378	0.58
37	A	287	276	5.66
38	A	266	256	0.45
39	A	228	219	1.90
40	A	192	184	0.58
41	A	96	92	2.29
42	A	78	75	2.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.364	-0.709	0.188
C2	-0.084	0.073	0.373
C3	1.069	-0.669	-0.317
C4	2.450	-0.137	0.037
C5	-0.249	1.520	-0.057
O6	-2.405	-0.252	-0.209
H7	-1.281	-1.797	0.459
H8	0.112	0.027	1.466
H9	1.014	-1.740	-0.050
H10	0.917	-0.620	-1.410
H11	3.238	-0.727	-0.456
H12	2.580	0.910	-0.276
H13	2.628	-0.184	1.124
H14	-0.412	1.585	-1.144
H15	-1.123	1.975	0.429
H16	0.639	2.119	0.194

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5106	2.4849	3.8592	2.5050	1.2052	1.1236	2.0861	2.6022	2.7863	4.6461	4.2879	4.1328	2.8181	2.7057	3.4651
C2	1.5106		1.5356	2.5653	1.5192	2.4148	2.2209	1.1108	2.1612	2.1596	3.5162	2.8671	2.8256	2.1672	2.1681	2.1775
C3	2.4849	1.5356		1.5216	2.5686	3.5010	2.7193	2.1398	1.1048	1.1048	2.1738	2.1857	2.1772	2.8210	3.5148	2.8669
C4	3.8592	2.5653	1.5216		3.1683	4.8629	4.1048	2.7448	2.1535	2.1629	1.1004	1.1006	1.1023	3.5429	4.1692	2.8973
C5	2.5050	1.5192	2.5686	3.1683		2.7957	3.5119	2.1633	3.4960	2.7874	4.1668	2.9014	3.5457	1.1013	1.0989	1.0993
O6	1.2052	2.4148	3.5010	4.8629	2.7957		2.0242	3.0367	3.7325	3.5516	5.6683	5.1190	5.2069	2.8667	2.6476	3.8792
H7	1.1236	2.2209	2.7193	4.1048	3.5119	2.0242		2.5058	2.3511	3.1156	4.7325	4.7715	4.2797	3.8413	3.7750	4.3685
H8	2.0861	1.1108	2.1398	2.7448	2.1633	3.0367	2.5058		2.4962	3.0557	3.7456	3.1467	2.5473	3.0844	2.5292	2.5040
H9	2.6022	2.1612	1.1048	2.1535	3.4960	3.7325	2.3511	2.4962		1.7648	2.4769	3.0860	2.5298	3.7793	4.3123	3.8843
H10	2.7863	2.1596	1.1048	2.1629	2.7874	3.5516	3.1156	3.0557	1.7648		2.5117	2.5283	3.0884	2.5877	3.7784	3.1861
H11	4.6461	3.5162	2.1738	1.1004	4.1668	5.6683	4.7325	3.7456	2.4769	2.5117		1.7734	1.7781	4.3747	5.2056	3.9082
H12	4.2879	2.8671	2.1857	1.1006	2.9014	5.1190	4.7715	3.1467	3.0860	2.5283	1.7734		1.7774	3.1875	3.9167	2.3343
H13	4.1328	2.8256	2.1772	1.1023	3.5457	5.2069	4.2797	2.5473	2.5298	3.0884	1.7781	1.7774		4.1849	4.3834	3.1818
H14	2.8181	2.1672	2.8210	3.5429	1.1013	2.8667	3.8413	3.0844	3.7793	2.5877	4.3747	3.1875	4.1849		1.7697	1.7837
H15	2.7057	2.1681	3.5148	4.1692	1.0989	2.6476	3.7750	2.5292	4.3123	3.7784	5.2056	3.9167	4.3834	1.7697		1.7832
H16	3.4651	2.1775	2.8669	2.8973	1.0993	3.8792	4.3685	2.5040	3.8843	3.1861	3.9082	2.3343	3.1818	1.7837	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.320	C1	C2	C5	111.536
C1	C2	H8	104.426	C2	C1	O6	125.161
C2	C1	H7	114.138	C2	C3	C4	114.089
C2	C3	H9	108.780	C2	C3	H10	108.652
C2	C5	H14	110.569	C2	C5	H15	110.786
C2	C5	H16	111.515	C3	C2	C5	114.460
C3	C2	H8	106.817	C3	C4	H11	110.977
C3	C4	H12	111.928	C3	C4	H13	111.139
C4	C3	H9	109.131	C4	C3	H10	109.857
C5	C2	H8	109.701	O6	C1	H7	120.701
H9	C3	H10	106.014	H11	C4	H12	107.355
H11	C4	H13	107.655	H12	C4	H13	107.582
H14	C5	H15	107.089	H14	C5	H16	108.305
H15	C5	H16	108.428

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.194
2	C	-0.228
3	C	-0.082
4	C	-0.069
5	C	-0.019
6	O	-0.199
7	H	0.000
8	H	0.046
9	H	0.034
10	H	0.043
11	H	0.046
12	H	0.049
13	H	0.043
14	H	0.049
15	H	0.053
16	H	0.039

	x	y	z	Total
	2.475	-0.426	0.692	2.605
CHELPG
AIM
ESP

	x	y	z
x	9.909	-0.250	0.233
y	-0.250	8.676	-0.233
z	0.233	-0.233	7.208

<r²>	203.679
(<r²>)^1/2	14.272

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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