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	hartrees
Energy at 0K	-271.077078
Energy at 298.15K	-271.087892
HF Energy	-270.049967
Nuclear repulsion energy	240.686770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3038	11.13
2	A	3208	3030	14.39
3	A	3206	3028	15.06
4	A	3196	3019	17.76
5	A	3144	2970	13.39
6	A	3115	2942	9.83
7	A	3107	2935	14.81
8	A	3091	2919	17.85
9	A	3067	2896	10.54
10	A	2945	2782	101.36
11	A	1788	1689	104.07
12	A	1540	1455	3.17
13	A	1531	1446	6.92
14	A	1524	1439	8.18
15	A	1520	1436	7.11
16	A	1509	1425	0.52
17	A	1447	1367	7.15
18	A	1433	1353	2.30
19	A	1421	1342	4.58
20	A	1387	1310	5.77
21	A	1377	1300	0.97
22	A	1324	1251	1.51
23	A	1285	1213	0.66
24	A	1209	1142	2.17
25	A	1187	1121	2.65
26	A	1133	1070	2.88
27	A	1068	1009	0.11
28	A	1034	976	13.22
29	A	985	931	6.83
30	A	954	901	6.92
31	A	929	878	12.09
32	A	808	763	4.84
33	A	791	747	2.75
34	A	667	630	7.71
35	A	408	385	0.78
36	A	387	366	0.49
37	A	301	284	3.68
38	A	264	250	0.44
39	A	243	229	3.37
40	A	203	192	0.39
41	A	98	93	1.92
42	A	78	74	3.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.369	-0.689	0.229
C2	-0.081	0.074	0.422
C3	1.039	-0.697	-0.293
C4	2.430	-0.137	-0.010
C5	-0.224	1.516	-0.043
O6	-2.373	-0.241	-0.282
H7	-1.336	-1.742	0.582
H8	0.134	0.040	1.500
H9	1.004	-1.747	0.015
H10	0.843	-0.681	-1.370
H11	3.199	-0.749	-0.483
H12	2.539	0.880	-0.389
H13	2.629	-0.118	1.064
H14	-0.380	1.552	-1.122
H15	-1.087	1.988	0.426
H16	0.664	2.100	0.199

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5095	2.4643	3.8469	2.4999	1.2128	1.1110	2.0991	2.6070	2.7300	4.6239	4.2560	4.1244	2.7977	2.6994	3.4518
C2	1.5095		1.5369	2.5573	1.5216	2.4182	2.2138	1.0995	2.1588	2.1540	3.5015	2.8585	2.7923	2.1584	2.1619	2.1702
C3	2.4643	1.5369		1.5263	2.5601	3.4428	2.7390	2.1396	1.0950	1.0951	2.1690	2.1777	2.1691	2.7856	3.4996	2.8649
C4	3.8469	2.5573	1.5263		3.1267	4.8124	4.1373	2.7539	2.1512	2.1604	1.0910	1.0901	1.0922	3.4625	4.1323	2.8582
C5	2.4999	1.5216	2.5601	3.1267		2.7863	3.4993	2.1645	3.4868	2.7802	4.1282	2.8557	3.4691	1.0915	1.0901	1.0897
O6	1.2128	2.4182	3.4428	4.8124	2.7863		2.0189	3.0887	3.7100	3.4241	5.5993	5.0390	5.1819	2.8090	2.6689	3.8645
H7	1.1110	2.2138	2.7390	4.1373	3.4993	2.0189		2.4867	2.4082	3.1125	4.7636	4.7784	4.3126	3.8301	3.7419	4.3489
H8	2.0991	1.0995	2.1396	2.7539	2.1645	3.0887	2.4867		2.4810	3.0435	3.7351	3.1709	2.5381	3.0700	2.5369	2.4930
H9	2.6070	2.1588	1.0950	2.1512	3.4868	3.7100	2.4082	2.4810		1.7555	2.4620	3.0686	2.5285	3.7541	4.3002	3.8666
H10	2.7300	2.1540	1.0951	2.1604	2.7802	3.4241	3.1125	3.0435	1.7555		2.5187	2.5047	3.0715	2.5586	3.7524	3.1992
H11	4.6239	3.5015	2.1690	1.0910	4.1282	5.5993	4.7636	3.7351	2.4620	2.5187		1.7604	1.7651	4.3034	5.1664	3.8750
H12	4.2560	2.8585	2.1777	1.0901	2.8557	5.0390	4.7784	3.1709	3.0686	2.5047	1.7604		1.7651	3.0837	3.8779	2.3134
H13	4.1244	2.7923	2.1691	1.0922	3.4691	5.1819	4.3126	2.5381	2.5285	3.0715	1.7651	1.7651		4.0776	4.3189	3.0875
H14	2.7977	2.1584	2.7856	3.4625	1.0915	2.8090	3.8301	3.0700	3.7541	2.5586	4.3034	3.0837	4.0776		1.7574	1.7714
H15	2.6994	2.1619	3.4996	4.1323	1.0901	2.6689	3.7419	2.5369	4.3002	3.7524	5.1664	3.8779	4.3189	1.7574		1.7688
H16	3.4518	2.1702	2.8649	2.8582	1.0897	3.8645	4.3489	2.4930	3.8666	3.1992	3.8750	2.3134	3.0875	1.7714	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.979	C1	C2	C5	111.130
C1	C2	H8	106.076	C2	C1	O6	124.961
C2	C1	H7	114.448	C2	C3	C4	113.204
C2	C3	H9	109.063	C2	C3	H10	108.684
C2	C5	H14	110.293	C2	C5	H15	110.656
C2	C5	H16	111.348	C3	C2	C5	113.661
C3	C2	H8	107.337	C3	C4	H11	110.840
C3	C4	H12	111.588	C3	C4	H13	110.783
C4	C3	H9	109.194	C4	C3	H10	109.916
C5	C2	H8	110.303	O6	C1	H7	120.581
H9	C3	H10	106.561	H11	C4	H12	107.620
H11	C4	H13	107.896	H12	C4	H13	107.960
H14	C5	H15	107.332	H14	C5	H16	108.609
H15	C5	H16	108.484

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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

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