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	hartrees
Energy at 0K	-270.041745
Energy at 298.15K	-270.052881
HF Energy	-270.041745
Nuclear repulsion energy	240.427710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2977	26.39
2	A	3269	2968	34.14
3	A	3259	2959	53.43
4	A	3247	2948	48.98
5	A	3201	2906	31.40
6	A	3194	2900	18.18
7	A	3178	2886	21.97
8	A	3164	2873	53.02
9	A	3136	2848	30.91
10	A	3087	2803	95.35
11	A	2014	1828	238.12
12	A	1607	1459	3.48
13	A	1603	1455	7.12
14	A	1595	1448	4.17
15	A	1591	1445	7.30
16	A	1586	1440	1.84
17	A	1544	1402	9.88
18	A	1530	1389	3.24
19	A	1519	1380	3.60
20	A	1495	1358	1.34
21	A	1478	1342	2.55
22	A	1417	1286	0.61
23	A	1382	1255	0.59
24	A	1288	1170	0.92
25	A	1259	1143	4.44
26	A	1212	1101	6.75
27	A	1118	1015	0.10
28	A	1089	989	9.60
29	A	1051	955	2.81
30	A	1014	921	1.65
31	A	973	883	12.88
32	A	848	770	6.16
33	A	829	753	3.75
34	A	707	642	13.67
35	A	433	394	1.00
36	A	418	380	0.86
37	A	319	290	6.51
38	A	282	256	0.65
39	A	254	230	3.05
40	A	222	202	0.50
41	A	102	93	4.44
42	A	84	76	4.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.374	-0.701	0.203
C2	-0.090	0.078	0.390
C3	1.059	-0.676	-0.304
C4	2.452	-0.142	0.019
C5	-0.247	1.529	-0.053
O6	-2.383	-0.262	-0.240
H7	-1.321	-1.760	0.521
H8	0.105	0.046	1.471
H9	1.015	-1.731	-0.013
H10	0.899	-0.651	-1.387
H11	3.218	-0.761	-0.454
H12	2.591	0.880	-0.337
H13	2.637	-0.150	1.097
H14	-0.413	1.591	-1.131
H15	-1.105	1.990	0.436
H16	0.639	2.115	0.192

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5140	2.4860	3.8719	2.5121	1.1860	1.1066	2.0869	2.6105	2.7745	4.6391	4.3031	4.1465	2.8202	2.7144	3.4618
C2	1.5140		1.5395	2.5784	1.5257	2.4024	2.2157	1.0992	2.1573	2.1598	3.5146	2.8911	2.8259	2.1690	2.1654	2.1725
C3	2.4860	1.5395		1.5268	2.5759	3.4679	2.7421	2.1412	1.0949	1.0952	2.1651	2.1841	2.1746	2.8268	3.5130	2.8659
C4	3.8719	2.5784	1.5268		3.1760	4.8441	4.1361	2.7668	2.1433	2.1567	1.0919	1.0911	1.0934	3.5408	4.1684	2.9001
C5	2.5121	1.5257	2.5759	3.1760		2.7937	3.5070	2.1556	3.4963	2.8010	4.1726	2.9256	3.5300	1.0919	1.0897	1.0904
O6	1.1860	2.4024	3.4679	4.8441	2.7937		1.9876	3.0351	3.7088	3.4984	5.6270	5.1046	5.1961	2.8469	2.6757	3.8691
H7	1.1066	2.2157	2.7421	4.1361	3.5070	1.9876		2.4893	2.3961	3.1301	4.7482	4.7967	4.3112	3.8438	3.7565	4.3545
H8	2.0869	1.0992	2.1412	2.7668	2.1556	3.0351	2.4893		2.4881	3.0474	3.7479	3.1853	2.5671	3.0695	2.5124	2.4899
H9	2.6105	2.1573	1.0949	2.1433	3.4963	3.7088	2.3961	2.4881		1.7516	2.4471	3.0672	2.5227	3.7843	4.3058	3.8696
H10	2.7745	2.1598	1.0952	2.1567	2.8010	3.4984	3.1301	3.0474	1.7516		2.5021	2.5121	3.0729	2.6097	3.7832	3.1954
H11	4.6391	3.5146	2.1651	1.0919	4.1726	5.6270	4.7482	3.7479	2.4471	2.5021		1.7603	1.7651	4.3785	5.2005	3.9160
H12	4.3031	2.8911	2.1841	1.0911	2.9256	5.1046	4.7967	3.1853	3.0672	2.5121	1.7603		1.7660	3.1879	3.9361	2.3696
H13	4.1465	2.8259	2.1746	1.0934	3.5300	5.1961	4.3112	2.5671	2.5227	3.0729	1.7651	1.7660		4.1588	4.3610	3.1525
H14	2.8202	2.1690	2.8268	3.5408	1.0919	2.8469	3.8438	3.0695	3.7843	2.6097	4.3785	3.1879	4.1588		1.7586	1.7701
H15	2.7144	2.1654	3.5130	4.1684	1.0897	2.6757	3.7565	2.5124	4.3058	3.7832	5.2005	3.9361	4.3610	1.7586		1.7658
H16	3.4618	2.1725	2.8659	2.9001	1.0904	3.8691	4.3545	2.4899	3.8696	3.1954	3.9160	2.3696	3.1525	1.7701	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.004	C1	C2	C5	111.466
C1	C2	H8	104.878	C2	C1	O6	125.256
C2	C1	H7	114.560	C2	C3	C4	114.461
C2	C3	H9	108.771	C2	C3	H10	108.952
C2	C5	H14	110.825	C2	C5	H15	110.671
C2	C5	H16	111.191	C3	C2	C5	114.353
C3	C2	H8	107.299	C3	C4	H11	110.437
C3	C4	H12	112.007	C3	C4	H13	111.102
C4	C3	H9	108.548	C4	C3	H10	109.571
C5	C2	H8	109.332	O6	C1	H7	120.184
H9	C3	H10	106.214	H11	C4	H12	107.483
H11	C4	H13	107.745	H12	C4	H13	107.889
H14	C5	H15	107.437	H14	C5	H16	108.405
H15	C5	H16	108.182

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

using model chemistry: HF/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	0.316
2	C	-0.278
3	C	-0.078
4	C	-0.023
5	C	0.033
6	O	-0.298
7	H	0.008
8	H	0.037
9	H	0.028
10	H	0.036
11	H	0.036
12	H	0.038
13	H	0.030
14	H	0.039
15	H	0.046
16	H	0.030

	x	y	z	Total
	2.718	-0.605	0.907	2.928
CHELPG
AIM
ESP

	x	y	z
x	9.166	-0.271	0.265
y	-0.271	8.098	-0.242
z	0.265	-0.242	6.958

<r²>	203.679
(<r²>)^1/2	14.272

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

using model chemistry: HF/cc-pVDZ

States and conformations

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