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	hartrees
Energy at 0K	-271.028428
Energy at 298.15K	-271.039172
HF Energy	-270.037833
Nuclear repulsion energy	238.204350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3148	3000
2	A	3138	2991
3	A	3132	2985
4	A	3122	2976
5	A	3068	2924
6	A	3053	2910
7	A	3041	2898
8	A	3023	2881
9	A	2997	2857
10	A	2888	2753
11	A	1790	1706
12	A	1497	1427
13	A	1491	1421
14	A	1485	1415
15	A	1482	1412
16	A	1472	1403
17	A	1424	1357
18	A	1410	1344
19	A	1400	1334
20	A	1372	1308
21	A	1361	1297
22	A	1301	1240
23	A	1269	1210
24	A	1193	1137
25	A	1172	1117
26	A	1117	1065
27	A	1054	1004
28	A	1018	970
29	A	968	922
30	A	934	890
31	A	914	871
32	A	796	758
33	A	778	741
34	A	651	621
35	A	403	384
36	A	387	369
37	A	297	283
38	A	259	247
39	A	236	225
40	A	204	194
41	A	94	90
42	A	77	74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.384	-0.706	0.209
C2	-0.082	0.070	0.404
C3	1.064	-0.692	-0.304
C4	2.462	-0.135	0.009
C5	-0.234	1.527	-0.049
O6	-2.412	-0.240	-0.251
H7	-1.330	-1.786	0.523
H8	0.124	0.034	1.499
H9	1.024	-1.759	-0.002
H10	0.885	-0.667	-1.399
H11	3.245	-0.752	-0.468
H12	2.580	0.901	-0.358
H13	2.647	-0.133	1.102
H14	-0.400	1.574	-1.142
H15	-1.105	1.998	0.439
H16	0.667	2.119	0.196

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5274	2.5008	3.8928	2.5250	1.2187	1.1261	2.1174	2.6366	2.7816	4.6786	4.3149	4.1681	2.8274	2.7284	3.4904
C2	1.5274		1.5472	2.5827	1.5339	2.4392	2.2395	1.1146	2.1757	2.1752	3.5370	2.8917	2.8246	2.1808	2.1836	2.1915
C3	2.5008	1.5472		1.5369	2.5830	3.5051	2.7594	2.1585	1.1103	1.1106	2.1885	2.1999	2.1893	2.8249	3.5346	2.8816
C4	3.8928	2.5827	1.5369		3.1674	4.8814	4.1679	2.7774	2.1694	2.1802	1.1061	1.1057	1.1078	3.5265	4.1785	2.8869
C5	2.5250	1.5339	2.5830	3.1674		2.8117	3.5366	2.1798	3.5194	2.8092	4.1806	2.8994	3.5186	1.1068	1.1045	1.1049
O6	1.2187	2.4392	3.5051	4.8814	2.8117		2.0393	3.0925	3.7649	3.5173	5.6842	5.1217	5.2375	2.8519	2.6819	3.9036
H7	1.1261	2.2395	2.7594	4.1679	3.5366	2.0393		2.5259	2.4125	3.1397	4.7947	4.8262	4.3461	3.8642	3.7921	4.3979
H8	2.1174	1.1146	2.1585	2.7774	2.1798	3.0925	2.5259		2.5059	3.0776	3.7727	3.1990	2.5601	3.1017	2.5475	2.5172
H9	2.6366	2.1757	1.1103	2.1694	3.5194	3.7649	2.4125	2.5059		1.7791	2.4830	3.1028	2.5488	3.8002	4.3416	3.8992
H10	2.7816	2.1752	1.1106	2.1802	2.8092	3.5173	3.1397	3.0776	1.7791		2.5384	2.5334	3.1055	2.5966	3.8012	3.2175
H11	4.6786	3.5370	2.1885	1.1061	4.1806	5.6842	4.7947	3.7727	2.4830	2.5384		1.7859	1.7904	4.3766	5.2267	3.9155
H12	4.3149	2.8917	2.1999	1.1057	2.8994	5.1217	4.8262	3.1990	3.1028	2.5334	1.7859		1.7900	3.1542	3.9272	2.3343
H13	4.1681	2.8246	2.1893	1.1078	3.5186	5.2375	4.3461	2.5601	2.5488	3.1055	1.7904	1.7900		4.1514	4.3661	3.1323
H14	2.8274	2.1808	2.8249	3.5265	1.1068	2.8519	3.8642	3.1017	3.8002	2.5966	4.3766	3.1542	4.1514		1.7831	1.7956
H15	2.7284	2.1836	3.5346	4.1785	1.1045	2.6819	3.7921	2.5475	4.3416	3.8012	5.2267	3.9272	4.3661	1.7831		1.7929
H16	3.4904	2.1915	2.8816	2.8869	1.1049	3.9036	4.3979	2.5172	3.8992	3.2175	3.9155	2.3343	3.1323	1.7956	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.851	C1	C2	C5	111.145
C1	C2	H8	105.472	C2	C1	O6	124.924
C2	C1	H7	114.277	C2	C3	C4	113.738
C2	C3	H9	108.800	C2	C3	H10	108.738
C2	C5	H14	110.300	C2	C5	H15	110.657
C2	C5	H16	111.262	C3	C2	C5	113.932
C3	C2	H8	107.255	C3	C4	H11	110.737
C3	C4	H12	111.675	C3	C4	H13	110.703
C4	C3	H9	109.007	C4	C3	H10	109.828
C5	C2	H8	109.773	O6	C1	H7	120.797
H9	C3	H10	106.472	H11	C4	H12	107.693
H11	C4	H13	107.946	H12	C4	H13	107.939
H14	C5	H15	107.479	H14	C5	H16	108.553
H15	C5	H16	108.477

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

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVDZ

States and conformations

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