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	hartrees
Energy at 0K	-271.042834
Energy at 298.15K	-271.053584
HF Energy	-270.037714
Nuclear repulsion energy	238.383314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3163	3053
2	A	3153	3043
3	A	3148	3039
4	A	3139	3030
5	A	3083	2975
6	A	3065	2958
7	A	3054	2947
8	A	3034	2929
9	A	3006	2901
10	A	2880	2780
11	A	1757	1695
12	A	1501	1449
13	A	1495	1443
14	A	1488	1436
15	A	1486	1434
16	A	1475	1423
17	A	1422	1373
18	A	1412	1363
19	A	1397	1348
20	A	1373	1325
21	A	1361	1313
22	A	1303	1257
23	A	1270	1225
24	A	1195	1153
25	A	1174	1133
26	A	1118	1079
27	A	1057	1020
28	A	1020	984
29	A	969	935
30	A	936	903
31	A	915	883
32	A	798	770
33	A	780	752
34	A	651	628
35	A	404	390
36	A	388	374
37	A	297	287
38	A	260	251
39	A	236	228
40	A	204	197
41	A	94	91
42	A	77	74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.381	-0.705	0.211
C2	-0.081	0.070	0.405
C3	1.063	-0.691	-0.303
C4	2.459	-0.135	0.008
C5	-0.233	1.525	-0.048
O6	-2.411	-0.240	-0.253
H7	-1.324	-1.784	0.528
H8	0.126	0.034	1.499
H9	1.023	-1.757	-0.002
H10	0.883	-0.666	-1.397
H11	3.241	-0.749	-0.473
H12	2.575	0.901	-0.356
H13	2.647	-0.136	1.098
H14	-0.400	1.572	-1.140
H15	-1.104	1.995	0.439
H16	0.665	2.118	0.195

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5254	2.4967	3.8869	2.5210	1.2221	1.1265	2.1149	2.6324	2.7766	4.6724	4.3071	4.1631	2.8224	2.7236	3.4859
C2	1.5254		1.5450	2.5788	1.5316	2.4413	2.2357	1.1136	2.1731	2.1720	3.5323	2.8855	2.8220	2.1777	2.1807	2.1895
C3	2.4967	1.5450		1.5347	2.5795	3.5034	2.7540	2.1559	1.1089	1.1093	2.1861	2.1969	2.1863	2.8209	3.5300	2.8795
C4	3.8869	2.5788	1.5347		3.1632	4.8784	4.1599	2.7739	2.1668	2.1773	1.1046	1.1042	1.1062	3.5217	4.1737	2.8852
C5	2.5210	1.5316	2.5795	3.1632		2.8110	3.5317	2.1782	3.5148	2.8048	4.1741	2.8936	3.5168	1.1054	1.1032	1.1034
O6	1.2221	2.4413	3.5034	4.8784	2.8110		2.0436	3.0951	3.7628	3.5130	5.6797	5.1168	5.2366	2.8482	2.6802	3.9019
H7	1.1265	2.2357	2.7540	4.1599	3.5317	2.0436		2.5196	2.4066	3.1352	4.7875	4.8168	4.3372	3.8595	3.7866	4.3923
H8	2.1149	1.1136	2.1559	2.7739	2.1782	3.0951	2.5196		2.5029	3.0738	3.7691	3.1925	2.5585	3.0986	2.5461	2.5165
H9	2.6324	2.1731	1.1089	2.1668	3.5148	3.7628	2.4066	2.5029		1.7767	2.4820	3.0991	2.5448	3.7946	4.3360	3.8962
H10	2.7766	2.1720	1.1093	2.1773	2.8048	3.5130	3.1352	3.0738	1.7767		2.5345	2.5312	3.1014	2.5920	3.7951	3.2140
H11	4.6724	3.5323	2.1861	1.1046	4.1741	5.6797	4.7875	3.7691	2.4820	2.5345		1.7832	1.7878	4.3689	5.2197	3.9110
H12	4.3071	2.8855	2.1969	1.1042	2.8936	5.1168	4.8168	3.1925	3.0991	2.5312	1.7832		1.7872	3.1493	3.9204	2.3303
H13	4.1631	2.8220	2.1863	1.1062	3.5168	5.2366	4.3372	2.5585	2.5448	3.1014	1.7878	1.7872		4.1482	4.3644	3.1338
H14	2.8224	2.1777	2.8209	3.5217	1.1054	2.8482	3.8595	3.0986	3.7946	2.5920	4.3689	3.1493	4.1482		1.7800	1.7929
H15	2.7236	2.1807	3.5300	4.1737	1.1032	2.6802	3.7866	2.5461	4.3360	3.7951	5.2197	3.9204	4.3644	1.7800		1.7908
H16	3.4859	2.1895	2.8795	2.8852	1.1034	3.9019	4.3923	2.5165	3.8962	3.2140	3.9110	2.3303	3.1338	1.7929	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.805	C1	C2	C5	111.104
C1	C2	H8	105.463	C2	C1	O6	125.018
C2	C1	H7	114.085	C2	C3	C4	113.723
C2	C3	H9	108.825	C2	C3	H10	108.720
C2	C5	H14	110.296	C2	C5	H15	110.663
C2	C5	H16	111.350	C3	C2	C5	113.949
C3	C2	H8	107.256	C3	C4	H11	110.789
C3	C4	H12	111.673	C3	C4	H13	110.714
C4	C3	H9	109.035	C4	C3	H10	109.827
C5	C2	H8	109.850	O6	C1	H7	120.894
H9	C3	H10	106.452	H11	C4	H12	107.668
H11	C4	H13	107.935	H12	C4	H13	107.909
H14	C5	H15	107.398	H14	C5	H16	108.525
H15	C5	H16	108.491

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

using model chemistry: MP4=FULL/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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All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

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