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	hartrees
Energy at 0K	-270.483801
Energy at 298.15K	-270.494612
HF Energy	-269.893385
Nuclear repulsion energy	236.783881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3027	20.09
2	A	3155	3019	25.93
3	A	3151	3015	37.29
4	A	3139	3004	35.25
5	A	3084	2951	24.15
6	A	3070	2937	14.70
7	A	3059	2927	21.54
8	A	3037	2905	34.20
9	A	3002	2872	25.62
10	A	2970	2842	94.38
11	A	1628	1557	55.00
12	A	1582	1513	3.64
13	A	1575	1507	9.54
14	A	1569	1501	3.74
15	A	1567	1500	6.98
16	A	1558	1491	0.48
17	A	1489	1425	5.34
18	A	1481	1417	7.39
19	A	1453	1390	1.49
20	A	1423	1362	4.72
21	A	1390	1330	0.70
22	A	1359	1300	2.54
23	A	1336	1278	0.63
24	A	1249	1195	1.30
25	A	1192	1140	3.52
26	A	1154	1104	3.12
27	A	1074	1027	0.85
28	A	1050	1005	9.08
29	A	1019	975	10.31
30	A	953	911	1.96
31	A	928	888	17.81
32	A	818	783	4.14
33	A	792	757	3.35
34	A	666	637	7.45
35	A	417	399	0.69
36	A	396	379	0.69
37	A	301	288	5.49
38	A	263	251	1.08
39	A	235	224	2.28
40	A	199	191	0.47
41	A	93	89	2.37
42	A	72	69	4.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.375	-0.719	0.211
C2	-0.083	0.065	0.399
C3	1.079	-0.689	-0.317
C4	2.481	-0.132	0.020
C5	-0.238	1.532	-0.053
O6	-2.449	-0.237	-0.239
H7	-1.330	-1.790	0.495
H8	0.135	0.040	1.486
H9	1.038	-1.756	-0.035
H10	0.908	-0.641	-1.405
H11	3.262	-0.734	-0.464
H12	2.594	0.905	-0.323
H13	2.656	-0.156	1.106
H14	-0.401	1.580	-1.139
H15	-1.105	1.997	0.434
H16	0.657	2.116	0.195

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5235	2.5108	3.9053	2.5356	1.2601	1.1087	2.1177	2.6380	2.7983	4.6864	4.3212	4.1676	2.8384	2.7389	3.4881
C2	1.5235		1.5596	2.5992	1.5428	2.4698	2.2370	1.1084	2.1818	2.1762	3.5460	2.8964	2.8370	2.1825	2.1858	2.1895
C3	2.5108	1.5596		1.5454	2.5960	3.5583	2.7699	2.1614	1.1035	1.1029	2.1883	2.1985	2.1894	2.8316	3.5425	2.8822
C4	3.9053	2.5992	1.5454		3.1888	4.9382	4.1825	2.7712	2.1726	2.1825	1.0989	1.0978	1.1001	3.5471	4.1906	2.8999
C5	2.5356	1.5428	2.5960	3.1888		2.8379	3.5389	2.1757	3.5265	2.8038	4.1901	2.9130	3.5451	1.0991	1.0973	1.0974
O6	1.2601	2.4698	3.5583	4.9382	2.8379		2.0500	3.1199	3.8090	3.5769	5.7375	5.1713	5.2801	2.8823	2.6936	3.9212
H7	1.1087	2.2370	2.7699	4.1825	3.5389	2.0500		2.5448	2.4266	3.1524	4.8083	4.8290	4.3505	3.8584	3.7941	4.3919
H8	2.1177	1.1084	2.1614	2.7712	2.1757	3.1199	2.5448		2.5205	3.0687	3.7657	3.1720	2.5564	3.0902	2.5444	2.4994
H9	2.6380	2.1818	1.1035	2.1726	3.5265	3.8090	2.4266	2.5205		1.7707	2.4848	3.0949	2.5455	3.7968	4.3467	3.8967
H10	2.7983	2.1762	1.1029	2.1825	2.8038	3.5769	3.1524	3.0687	1.7707		2.5367	2.5298	3.0975	2.5916	3.7935	3.1968
H11	4.6864	3.5460	2.1883	1.0989	4.1901	5.7375	4.8083	3.7657	2.4848	2.5367		1.7755	1.7801	4.3852	5.2283	3.9168
H12	4.3212	2.8964	2.1985	1.0978	2.9130	5.1713	4.8290	3.1720	3.0949	2.5298	1.7755		1.7803	3.1766	3.9296	2.3418
H13	4.1676	2.8370	2.1894	1.1001	3.5451	5.2801	4.3505	2.5564	2.5455	3.0975	1.7801	1.7803		4.1711	4.3848	3.1597
H14	2.8384	2.1825	2.8316	3.5471	1.0991	2.8823	3.8584	3.0902	3.7968	2.5916	4.3852	3.1766	4.1711		1.7729	1.7850
H15	2.7389	2.1858	3.5425	4.1906	1.0973	2.6936	3.7941	2.5444	4.3467	3.7935	5.2283	3.9296	4.3848	1.7729		1.7818
H16	3.4881	2.1895	2.8822	2.8999	1.0974	3.9212	4.3919	2.4994	3.8967	3.1968	3.9168	2.3418	3.1597	1.7850	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.045	C1	C2	C5	111.562
C1	C2	H8	106.067	C2	C1	O6	124.788
C2	C1	H7	115.487	C2	C3	C4	113.669
C2	C3	H9	108.818	C2	C3	H10	108.422
C2	C5	H14	110.269	C2	C5	H15	110.639
C2	C5	H16	110.929	C3	C2	C5	113.597
C3	C2	H8	106.997	C3	C4	H11	110.565
C3	C4	H12	111.435	C3	C4	H13	110.580
C4	C3	H9	109.072	C4	C3	H10	109.875
C5	C2	H8	109.202	O6	C1	H7	119.724
H9	C3	H10	106.750	H11	C4	H12	107.851
H11	C4	H13	108.097	H12	C4	H13	108.192
H14	C5	H15	107.645	H14	C5	H16	108.716
H15	C5	H16	108.552

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

using model chemistry: MP2/6-31G

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

using model chemistry: MP2/6-31G

States and conformations

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