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	hartrees
Energy at 0K	-269.180476
Energy at 298.15K	-269.191258
HF Energy	-268.511424
Nuclear repulsion energy	236.756589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3120	3053
2	A	3109	3043
3	A	3105	3039
4	A	3093	3028
5	A	3053	2988
6	A	3041	2976
7	A	3028	2964
8	A	3010	2946
9	A	2996	2933
10	A	2849	2789
11	A	1609	1575
12	A	1586	1552
13	A	1581	1547
14	A	1574	1541
15	A	1571	1537
16	A	1558	1525
17	A	1479	1448
18	A	1470	1439
19	A	1432	1401
20	A	1404	1374
21	A	1377	1348
22	A	1345	1317
23	A	1324	1296
24	A	1229	1203
25	A	1164	1139
26	A	1142	1117
27	A	1038	1016
28	A	1031	1009
29	A	997	976
30	A	947	927
31	A	885	866
32	A	811	794
33	A	773	757
34	A	660	646
35	A	412	403
36	A	391	382
37	A	297	290
38	A	267	261
39	A	231	226
40	A	191	187
41	A	98	96
42	A	83	82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.727	0.201
C2	-0.073	0.058	0.414
C3	1.084	-0.683	-0.328
C4	2.488	-0.117	0.026
C5	-0.260	1.520	-0.058
O6	-2.445	-0.232	-0.228
H7	-1.294	-1.808	0.460
H8	0.149	0.032	1.497
H9	1.050	-1.754	-0.064
H10	0.909	-0.604	-1.413
H11	3.274	-0.687	-0.491
H12	2.572	0.936	-0.272
H13	2.662	-0.188	1.111
H14	-0.436	1.537	-1.143
H15	-1.134	1.969	0.433
H16	0.628	2.125	0.169

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5360	2.5160	3.9158	2.5230	1.2538	1.1143	2.1405	2.6479	2.8003	4.7010	4.3105	4.1736	2.7957	2.7169	3.4862
C2	1.5360		1.5613	2.5963	1.5479	2.4743	2.2306	1.1063	2.1851	2.1774	3.5461	2.8707	2.8327	2.1777	2.1856	2.1966
C3	2.5160	1.5613		1.5553	2.5948	3.5588	2.7458	2.1719	1.1034	1.1021	2.1963	2.2006	2.1920	2.8110	3.5395	2.8886
C4	3.9158	2.5963	1.5553		3.1999	4.9411	4.1657	2.7675	2.1806	2.1915	1.0996	1.0983	1.1003	3.5571	4.1994	2.9175
C5	2.5230	1.5479	2.5948	3.1999		2.8065	3.5238	2.1911	3.5269	2.7775	4.1887	2.8995	3.5800	1.0994	1.0979	1.0977
O6	1.2538	2.4743	3.5588	4.9411	2.8065		2.0689	3.1263	3.8159	3.5768	5.7430	5.1519	5.2792	2.8292	2.6457	3.8933
H7	1.1143	2.2306	2.7458	4.1657	3.5238	2.0689		2.5583	2.4031	3.1326	4.7987	4.7977	4.3240	3.8070	3.7804	4.3875
H8	2.1405	1.1063	2.1719	2.7675	2.1911	3.1263	2.5583		2.5381	3.0747	3.7729	3.1342	2.5518	3.0948	2.5555	2.5250
H9	2.6479	2.1851	1.1034	2.1806	3.5269	3.8159	2.4031	2.5381		1.7785	2.5029	3.0981	2.5357	3.7687	4.3449	3.9096
H10	2.8003	2.1774	1.1021	2.1915	2.7775	3.5768	3.1326	3.0747	1.7785		2.5399	2.5378	3.1006	2.5424	3.7679	3.1673
H11	4.7010	3.5461	2.1963	1.0996	4.1887	5.7430	4.7987	3.7729	2.5029	2.5399		1.7818	1.7853	4.3741	5.2280	3.9176
H12	4.3105	2.8707	2.2006	1.0983	2.8995	5.1519	4.7977	3.1342	3.0981	2.5378	1.7818		1.7843	3.1887	3.9112	2.3219
H13	4.1736	2.8327	2.1920	1.1003	3.5800	5.2792	4.3240	2.5518	2.5357	3.1006	1.7853	1.7843		4.2008	4.4176	3.2209
H14	2.7957	2.1777	2.8110	3.5571	1.0994	2.8292	3.8070	3.0948	3.7687	2.5424	4.3741	3.1887	4.2008		1.7762	1.7886
H15	2.7169	2.1856	3.5395	4.1994	1.0979	2.6457	3.7804	2.5555	4.3449	3.7679	5.2280	3.9112	4.4176	1.7762		1.7878
H16	3.4862	2.1966	2.8886	2.9175	1.0977	3.8933	4.3875	2.5250	3.9096	3.1673	3.9176	2.3219	3.2209	1.7886	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.647	C1	C2	C5	109.791
C1	C2	H8	107.090	C2	C1	O6	124.662
C2	C1	H7	113.677	C2	C3	C4	112.833
C2	C3	H9	108.964	C2	C3	H10	108.441
C2	C5	H14	109.527	C2	C5	H15	110.228
C2	C5	H16	111.119	C3	C2	C5	113.140
C3	C2	H8	107.795	C3	C4	H11	110.469
C3	C4	H12	110.882	C3	C4	H13	110.085
C4	C3	H9	109.025	C4	C3	H10	109.943
C5	C2	H8	110.175	O6	C1	H7	121.660
H9	C3	H10	107.492	H11	C4	H12	108.332
H11	C4	H13	108.500	H12	C4	H13	108.504
H14	C5	H15	107.874	H14	C5	H16	109.000
H15	C5	H16	109.024

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

using model chemistry: MP4=FULL/3-21G

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/3-21G

States and conformations

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