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	hartrees
Energy at 0K	-270.075849
Energy at 298.15K	-270.086973
HF Energy	-270.075849
Nuclear repulsion energy	240.897395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	2955	37.87
2	A	3260	2948	47.59
3	A	3249	2939	77.79
4	A	3236	2927	65.93
5	A	3198	2893	12.38
6	A	3197	2891	39.87
7	A	3180	2876	23.59
8	A	3169	2866	59.78
9	A	3144	2843	32.37
10	A	3095	2799	103.12
11	A	2007	1815	243.14
12	A	1644	1487	2.63
13	A	1639	1483	9.73
14	A	1631	1475	4.84
15	A	1629	1473	7.78
16	A	1620	1465	0.46
17	A	1569	1419	11.52
18	A	1554	1406	2.16
19	A	1545	1398	4.85
20	A	1517	1372	1.92
21	A	1491	1349	2.73
22	A	1437	1300	1.18
23	A	1398	1264	0.20
24	A	1300	1175	0.74
25	A	1263	1142	3.81
26	A	1219	1102	8.19
27	A	1121	1014	0.93
28	A	1092	987	8.04
29	A	1062	961	3.82
30	A	1019	922	1.21
31	A	969	876	12.87
32	A	850	769	4.87
33	A	828	749	4.73
34	A	713	645	14.14
35	A	433	392	0.88
36	A	415	376	0.93
37	A	319	288	6.01
38	A	281	254	0.93
39	A	254	230	3.48
40	A	223	202	0.38
41	A	101	92	3.88
42	A	82	74	5.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.378	-0.691	0.215
C2	-0.090	0.082	0.401
C3	1.048	-0.684	-0.298
C4	2.446	-0.149	0.008
C5	-0.235	1.532	-0.051
O6	-2.374	-0.265	-0.259
H7	-1.342	-1.734	0.560
H8	0.109	0.056	1.474
H9	1.005	-1.729	-0.001
H10	0.879	-0.667	-1.372
H11	3.202	-0.773	-0.455
H12	2.587	0.859	-0.363
H13	2.638	-0.139	1.077
H14	-0.396	1.591	-1.122
H15	-1.083	2.004	0.429
H16	0.649	2.109	0.192

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5140	2.4805	3.8681	2.5143	1.1822	1.0990	2.0873	2.6091	2.7603	4.6302	4.2968	4.1446	2.8220	2.7195	3.4573
C2	1.5140		1.5402	2.5768	1.5257	2.4020	2.2117	1.0918	2.1551	2.1558	3.5080	2.8905	2.8193	2.1656	2.1631	2.1675
C3	2.4805	1.5402		1.5274	2.5728	3.4476	2.7484	2.1380	1.0877	1.0876	2.1615	2.1799	2.1714	2.8177	3.5065	2.8634
C4	3.8681	2.5768	1.5274		3.1651	4.8281	4.1431	2.7660	2.1383	2.1513	1.0847	1.0836	1.0861	3.5185	4.1553	2.8915
C5	2.5143	1.5257	2.5728	3.1651		2.8007	3.5025	2.1503	3.4899	2.7972	4.1588	2.9180	3.5100	1.0844	1.0825	1.0833
O6	1.1822	2.4020	3.4476	4.8281	2.8007		1.9736	3.0451	3.6918	3.4615	5.6023	5.0871	5.1880	2.8460	2.6987	3.8695
H7	1.0990	2.2117	2.7484	4.1431	3.5025	1.9736		2.4794	2.4136	3.1318	4.7543	4.7973	4.3186	3.8448	3.7491	4.3439
H8	2.0873	1.0918	2.1380	2.7660	2.1503	3.0451	2.4794		2.4837	3.0364	3.7386	3.1875	2.5669	3.0580	2.5117	2.4799
H9	2.6091	2.1551	1.0877	2.1383	3.4899	3.6918	2.4136	2.4837		1.7391	2.4383	3.0548	2.5213	3.7743	4.2993	3.8597
H10	2.7603	2.1558	1.0876	2.1513	2.7972	3.4615	3.1318	3.0364	1.7391		2.4997	2.5025	3.0613	2.6054	3.7721	3.1947
H11	4.6302	3.5080	2.1615	1.0847	4.1588	5.6023	4.7543	3.7386	2.4383	2.4997		1.7470	1.7518	4.3568	5.1827	3.9046
H12	4.2968	2.8905	2.1799	1.0836	2.9180	5.0871	4.7973	3.1875	3.0548	2.5025	1.7470		1.7533	3.1634	3.9254	2.3719
H13	4.1446	2.8193	2.1714	1.0861	3.5100	5.1880	4.3186	2.5669	2.5213	3.0613	1.7518	1.7533		4.1270	4.3427	3.1293
H14	2.8220	2.1656	2.8177	3.5185	1.0844	2.8460	3.8448	3.0580	3.7743	2.6054	4.3568	3.1634	4.1270		1.7456	1.7565
H15	2.7195	2.1631	3.5065	4.1553	1.0825	2.6987	3.7491	2.5117	4.2993	3.7721	5.1827	3.9254	4.3427	1.7456		1.7517
H16	3.4573	2.1675	2.8634	2.8915	1.0833	3.8695	4.3439	2.4799	3.8597	3.1947	3.9046	2.3719	3.1293	1.7565	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.607	C1	C2	C5	111.613
C1	C2	H8	105.303	C2	C1	O6	125.520
C2	C1	H7	114.719	C2	C3	C4	114.277
C2	C3	H9	108.969	C2	C3	H10	109.023
C2	C5	H14	111.009	C2	C5	H15	110.919
C2	C5	H16	111.221	C3	C2	C5	114.101
C3	C2	H8	107.413	C3	C4	H11	110.537
C3	C4	H12	112.087	C3	C4	H13	111.245
C4	C3	H9	108.535	C4	C3	H10	109.560
C5	C2	H8	109.354	O6	C1	H7	119.761
H9	C3	H10	106.161	H11	C4	H12	107.355
H11	C4	H13	107.600	H12	C4	H13	107.816
H14	C5	H15	107.334	H14	C5	H16	108.254
H15	C5	H16	107.952

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

using model chemistry: HF/6-311G*

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	0.236
2	C	-0.343
3	C	-0.421
4	C	-0.615
5	C	-0.596
6	O	-0.382
7	H	0.172
8	H	0.217
9	H	0.211
10	H	0.216
11	H	0.217
12	H	0.219
13	H	0.207
14	H	0.217
15	H	0.229
16	H	0.216

	x	y	z	Total
	2.758	-0.636	1.003	3.002
CHELPG
AIM
ESP

	x	y	z
x	9.123	-0.284	0.294
y	-0.284	8.044	-0.251
z	0.294	-0.251	7.003

<r²>	203.090
(<r²>)^1/2	14.251

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

using model chemistry: HF/6-311G*

States and conformations

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