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	hartrees
Energy at 0K	-271.705817
Energy at 298.15K	-271.716417
HF Energy	-271.705817
Nuclear repulsion energy	239.263630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3030	22.17
2	A	3063	3020	27.84
3	A	3055	3012	40.96
4	A	3045	3002	41.68
5	A	2999	2957	21.62
6	A	2996	2954	17.86
7	A	2980	2938	29.99
8	A	2965	2923	31.52
9	A	2918	2877	20.28
10	A	2765	2726	154.87
11	A	1755	1730	181.49
12	A	1484	1463	3.13
13	A	1476	1455	9.45
14	A	1470	1450	4.54
15	A	1465	1444	6.98
16	A	1457	1436	0.25
17	A	1398	1379	7.84
18	A	1391	1371	0.77
19	A	1377	1358	2.40
20	A	1343	1325	7.95
21	A	1325	1306	0.70
22	A	1284	1266	3.49
23	A	1244	1227	1.44
24	A	1169	1152	1.74
25	A	1133	1117	3.06
26	A	1093	1077	3.14
27	A	1020	1005	0.44
28	A	994	980	11.49
29	A	961	948	8.64
30	A	918	905	2.28
31	A	877	865	25.68
32	A	774	764	5.61
33	A	761	751	3.29
34	A	649	640	5.89
35	A	398	392	0.98
36	A	380	375	0.44
37	A	285	281	4.37
38	A	267	263	0.35
39	A	226	223	2.31
40	A	186	183	0.33
41	A	86	84	2.72
42	A	65	64	2.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.374	-0.694	0.223
C2	-0.087	0.089	0.391
C3	1.052	-0.676	-0.321
C4	2.452	-0.162	0.022
C5	-0.228	1.543	-0.051
O6	-2.403	-0.271	-0.251
H7	-1.305	-1.755	0.575
H8	0.131	0.047	1.473
H9	0.985	-1.740	-0.057
H10	0.887	-0.615	-1.405
H11	3.219	-0.766	-0.472
H12	2.592	0.875	-0.295
H13	2.632	-0.209	1.102
H14	-0.409	1.599	-1.129
H15	-1.075	2.022	0.448
H16	0.676	2.113	0.177

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5164	2.4867	3.8676	2.5287	1.2099	1.1196	2.0920	2.5958	2.7871	4.6461	4.2962	4.1294	2.8319	2.7417	3.4765
C2	1.5164		1.5465	2.5773	1.5262	2.4309	2.2179	1.1040	2.1674	2.1609	3.5223	2.8744	2.8255	2.1669	2.1710	2.1733
C3	2.4867	1.5465		1.5298	2.5766	3.4801	2.7427	2.1426	1.0980	1.0976	2.1740	2.1857	2.1769	2.8226	3.5207	2.8590
C4	3.8676	2.5773	1.5298		3.1772	4.8638	4.1173	2.7445	2.1555	2.1654	1.0947	1.0939	1.0960	3.5515	4.1696	2.8909
C5	2.5287	1.5262	2.5766	3.1772		2.8393	3.5255	2.1657	3.5003	2.7806	4.1705	2.9081	3.5469	1.0945	1.0929	1.0928
O6	1.2099	2.4309	3.4801	4.8638	2.8393		2.0228	3.0816	3.6984	3.5036	5.6487	5.1249	5.2139	2.8713	2.7403	3.9176
H7	1.1196	2.2179	2.7427	4.1173	3.5255	2.0228		2.4729	2.3757	3.1658	4.7478	4.7808	4.2616	3.8673	3.7859	4.3639
H8	2.0920	1.1040	2.1426	2.7445	2.1657	3.0816	2.4729		2.5031	3.0478	3.7392	3.1410	2.5406	3.0776	2.5308	2.4988
H9	2.5958	2.1674	1.0980	2.1555	3.5003	3.6984	2.3757	2.5031		1.7580	2.4723	3.0784	2.5295	3.7741	4.3186	3.8731
H10	2.7871	2.1609	1.0976	2.1654	2.7806	3.5036	3.1658	3.0478	1.7580		2.5162	2.5212	3.0811	2.5802	3.7722	3.1608
H11	4.6461	3.5223	2.1740	1.0947	4.1705	5.6487	4.7478	3.7392	2.4723	2.5162		1.7658	1.7707	4.3807	5.2015	3.8966
H12	4.2962	2.8744	2.1857	1.0939	2.9081	5.1249	4.7808	3.1410	3.0784	2.5212	1.7658		1.7696	3.1977	3.9126	2.3299
H13	4.1294	2.8255	2.1769	1.0960	3.5469	5.2139	4.2616	2.5406	2.5295	3.0811	1.7707	1.7696		4.1830	4.3753	3.1744
H14	2.8319	2.1669	2.8226	3.5515	1.0945	2.8713	3.8673	3.0776	3.7741	2.5802	4.3807	3.1977	4.1830		1.7628	1.7745
H15	2.7417	2.1710	3.5207	4.1696	1.0929	2.7403	3.7859	2.5308	4.3186	3.7722	5.2015	3.9126	4.3753	1.7628		1.7733
H16	3.4765	2.1733	2.8590	2.8909	1.0928	3.9176	4.3639	2.4988	3.8731	3.1608	3.8966	2.3299	3.1744	1.7745	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.639	C1	C2	C5	112.262
C1	C2	H8	105.132	C2	C1	O6	125.757
C2	C1	H7	113.565	C2	C3	C4	113.873
C2	C3	H9	108.924	C2	C3	H10	108.527
C2	C5	H14	110.534	C2	C5	H15	110.826
C2	C5	H16	111.022	C3	C2	C5	113.942
C3	C2	H8	106.807	C3	C4	H11	110.648
C3	C4	H12	111.762	C3	C4	H13	110.918
C4	C3	H9	109.035	C4	C3	H10	109.757
C5	C2	H8	109.552	O6	C1	H7	120.581
H9	C3	H10	106.458	H11	C4	H12	107.621
H11	C4	H13	107.873	H12	C4	H13	107.859
H14	C5	H15	107.481	H14	C5	H16	108.458
H15	C5	H16	108.405

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

using model chemistry: B97D3/cc-pVTZ

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	0.104
2	C	0.010
3	C	-0.117
4	C	-0.267
5	C	-0.256
6	O	-0.237
7	H	0.032
8	H	0.071
9	H	0.072
10	H	0.077
11	H	0.089
12	H	0.088
13	H	0.079
14	H	0.081
15	H	0.092
16	H	0.082

	x	y	z	Total
	2.586	-0.358	0.800	2.730
CHELPG
AIM
ESP

	x	y	z
x	11.219	-0.197	0.244
y	-0.197	9.625	-0.289
z	0.244	-0.289	8.080

<r²>	204.709
(<r²>)^1/2	14.308

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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