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	hartrees
Energy at 0K	-271.461878
Energy at 298.15K	-271.472606
HF Energy	-271.461878
Nuclear repulsion energy	239.865597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3046	12.56
2	A	3155	3034	17.17
3	A	3148	3027	23.56
4	A	3140	3019	28.61
5	A	3084	2965	18.93
6	A	3070	2952	14.03
7	A	3056	2938	21.74
8	A	3040	2923	29.06
9	A	2998	2882	17.12
10	A	2878	2767	124.93
11	A	1858	1787	181.75
12	A	1478	1422	4.34
13	A	1472	1416	10.72
14	A	1468	1411	5.69
15	A	1461	1405	8.71
16	A	1454	1398	2.73
17	A	1415	1360	7.51
18	A	1399	1345	4.43
19	A	1389	1335	3.70
20	A	1363	1310	2.24
21	A	1355	1303	2.98
22	A	1296	1246	1.77
23	A	1260	1212	0.27
24	A	1189	1143	3.16
25	A	1176	1131	2.87
26	A	1123	1079	1.16
27	A	1061	1020	0.46
28	A	1020	981	13.22
29	A	970	933	6.93
30	A	942	906	11.92
31	A	917	882	10.33
32	A	804	773	6.93
33	A	781	751	3.35
34	A	656	631	7.10
35	A	405	390	1.14
36	A	393	378	0.59
37	A	287	276	5.65
38	A	266	256	0.43
39	A	228	219	1.92
40	A	190	183	0.60
41	A	95	92	2.27
42	A	78	75	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.363	-0.710	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	1.521	-0.057
O6	-2.406	-0.252	-0.209
H7	-1.280	-1.797	0.458
H8	0.112	0.027	1.465
H9	1.014	-1.739	-0.050
H10	0.917	-0.619	-1.410
H11	3.238	-0.728	-0.455
H12	2.581	0.910	-0.277
H13	2.628	-0.184	1.124
H14	-0.412	1.585	-1.145
H15	-1.125	1.974	0.428
H16	0.637	2.120	0.196

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5107	2.4849	3.8594	2.5050	1.2052	1.1234	2.0857	2.6018	2.7865	4.6457	4.2890	4.1330	2.8191	2.7049	3.4651
C2	1.5107		1.5354	2.5655	1.5191	2.4149	2.2212	1.1107	2.1609	2.1594	3.5161	2.8681	2.8259	2.1672	2.1678	2.1774
C3	2.4849	1.5354		1.5215	2.5688	3.5014	2.7193	2.1397	1.1047	1.1048	2.1734	2.1858	2.1772	2.8211	3.5147	2.8680
C4	3.8594	2.5655	1.5215		3.1693	4.8635	4.1048	2.7453	2.1531	2.1626	1.1005	1.1006	1.1023	3.5432	4.1704	2.8995
C5	2.5050	1.5191	2.5688	3.1693		2.7959	3.5120	2.1629	3.4960	2.7878	4.1679	2.9036	3.5464	1.1013	1.0989	1.0992
O6	1.2052	2.4149	3.5014	4.8635	2.7959		2.0239	3.0359	3.7324	3.5526	5.6685	5.1206	5.2072	2.8686	2.6463	3.8792
H7	1.1234	2.2212	2.7193	4.1048	3.5120	2.0239		2.5058	2.3508	3.1158	4.7316	4.7722	4.2799	3.8422	3.7742	4.3686
H8	2.0857	1.1107	2.1397	2.7453	2.1629	3.0359	2.5058		2.4960	3.0556	3.7457	3.1480	2.5480	3.0842	2.5289	2.5033
H9	2.6018	2.1609	1.1047	2.1531	3.4960	3.7324	2.3508	2.4960		1.7647	2.4759	3.0857	2.5297	3.7794	4.3118	3.8850
H10	2.7865	2.1594	1.1048	2.1626	2.7878	3.5526	3.1158	3.0556	1.7647		2.5113	2.5279	3.0882	2.5881	3.7783	3.1876
H11	4.6457	3.5161	2.1734	1.1005	4.1679	5.6685	4.7316	3.7457	2.4759	2.5113		1.7733	1.7781	4.3753	5.2068	3.9110
H12	4.2890	2.8681	2.1858	1.1006	2.9036	5.1206	4.7722	3.1480	3.0857	2.5279	1.7733		1.7775	3.1884	3.9194	2.3380
H13	4.1330	2.8259	2.1772	1.1023	3.5464	5.2072	4.2799	2.5480	2.5297	3.0882	1.7781	1.7775		4.1850	4.3845	3.1830
H14	2.8191	2.1672	2.8211	3.5432	1.1013	2.8686	3.8422	3.0842	3.7794	2.5881	4.3753	3.1884	4.1850		1.7697	1.7837
H15	2.7049	2.1678	3.5147	4.1704	1.0989	2.6463	3.7742	2.5289	4.3118	3.7783	5.2068	3.9194	4.3845	1.7697		1.7830
H16	3.4651	2.1774	2.8680	2.8995	1.0992	3.8792	4.3686	2.5033	3.8850	3.1876	3.9110	2.3380	3.1830	1.7837	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.323	C1	C2	C5	111.540
C1	C2	H8	104.391	C2	C1	O6	125.164
C2	C1	H7	114.158	C2	C3	C4	114.124
C2	C3	H9	108.774	C2	C3	H10	108.657
C2	C5	H14	110.583	C2	C5	H15	110.772
C2	C5	H16	111.521	C3	C2	C5	114.490
C3	C2	H8	106.827	C3	C4	H11	110.957
C3	C4	H12	111.941	C3	C4	H13	111.149
C4	C3	H9	109.109	C4	C3	H10	109.846
C5	C2	H8	109.683	O6	C1	H7	120.678
H9	C3	H10	106.012	H11	C4	H12	107.350
H11	C4	H13	107.649	H12	C4	H13	107.590
H14	C5	H15	107.090	H14	C5	H16	108.307
H15	C5	H16	108.419

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

using model chemistry: PBE1PBE/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	0.198
2	C	-0.235
3	C	-0.086
4	C	-0.072
5	C	-0.020
6	O	-0.202
7	H	0.002
8	H	0.048
9	H	0.036
10	H	0.045
11	H	0.047
12	H	0.051
13	H	0.044
14	H	0.050
15	H	0.054
16	H	0.041

	x	y	z	Total
	2.479	-0.428	0.693	2.609
CHELPG
AIM
ESP

	x	y	z
x	9.887	-0.249	0.233
y	-0.249	8.652	-0.231
z	0.233	-0.231	7.190

<r²>	203.699
(<r²>)^1/2	14.272

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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