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	hartrees
Energy at 0K	-271.709307
Energy at 298.15K	-271.720116
HF Energy	-271.709307
Nuclear repulsion energy	239.775663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3016	15.93
2	A	3153	3003	28.08
3	A	3148	2999	26.61
4	A	3141	2992	43.72
5	A	3094	2948	18.73
6	A	3073	2927	19.32
7	A	3062	2916	27.11
8	A	3049	2905	35.80
9	A	3016	2873	19.86
10	A	2913	2774	113.45
11	A	1851	1763	208.86
12	A	1523	1451	4.65
13	A	1513	1441	9.21
14	A	1511	1439	12.36
15	A	1505	1434	11.14
16	A	1491	1420	0.09
17	A	1444	1375	9.95
18	A	1437	1369	5.99
19	A	1421	1354	3.06
20	A	1392	1326	2.88
21	A	1369	1304	2.65
22	A	1320	1257	1.80
23	A	1286	1225	0.26
24	A	1200	1143	1.53
25	A	1179	1124	3.42
26	A	1131	1077	2.61
27	A	1061	1011	0.05
28	A	1029	980	12.27
29	A	990	943	8.35
30	A	946	901	6.17
31	A	917	874	14.72
32	A	801	763	7.32
33	A	785	748	2.63
34	A	662	631	8.29
35	A	411	392	0.72
36	A	393	374	0.87
37	A	303	289	3.80
38	A	264	252	1.11
39	A	241	229	4.20
40	A	217	207	0.17
41	A	92	87	4.99
42	A	68	65	3.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.380	-0.692	0.218
C2	-0.086	0.078	0.400
C3	1.049	-0.692	-0.302
C4	2.443	-0.149	0.010
C5	-0.217	1.530	-0.050
O6	-2.397	-0.247	-0.255
H7	-1.327	-1.759	0.534
H8	0.120	0.044	1.482
H9	1.003	-1.748	-0.006
H10	0.876	-0.663	-1.386
H11	3.211	-0.770	-0.459
H12	2.572	0.872	-0.361
H13	2.628	-0.142	1.090
H14	-0.381	1.586	-1.131
H15	-1.067	2.013	0.437
H16	0.687	2.096	0.192

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5170	2.4839	3.8672	2.5226	1.2066	1.1140	2.0958	2.6159	2.7682	4.6417	4.2896	4.1386	2.8291	2.7323	3.4708
C2	1.5170		1.5408	2.5690	1.5260	2.4244	2.2209	1.1021	2.1644	2.1597	3.5114	2.8766	2.8088	2.1690	2.1702	2.1709
C3	2.4839	1.5408		1.5287	2.5696	3.4749	2.7352	2.1421	1.0979	1.0973	2.1697	2.1843	2.1758	2.8143	3.5132	2.8546
C4	3.8672	2.5690	1.5287		3.1458	4.8486	4.1329	2.7569	2.1527	2.1603	1.0939	1.0939	1.0955	3.5053	4.1447	2.8559
C5	2.5226	1.5260	2.5696	3.1458		2.8207	3.5202	2.1613	3.4980	2.7907	4.1486	2.8819	3.4911	1.0943	1.0927	1.0933
O6	1.2066	2.4244	3.4749	4.8486	2.8207		2.0132	3.0728	3.7248	3.4881	5.6366	5.0949	5.2032	2.8618	2.7128	3.8991
H7	1.1140	2.2209	2.7352	4.1329	3.5202	2.0132		2.4990	2.3913	3.1208	4.7497	4.7881	4.3088	3.8538	3.7826	4.3627
H8	2.0958	1.1021	2.1421	2.7569	2.1613	3.0728	2.4990		2.4910	3.0490	3.7399	3.1772	2.5451	3.0752	2.5261	2.4892
H9	2.6159	2.1644	1.0979	2.1527	3.4980	3.7248	2.3913	2.4910		1.7598	2.4577	3.0752	2.5342	3.7810	4.3162	3.8622
H10	2.7682	2.1597	1.0973	2.1603	2.7907	3.4881	3.1208	3.0490	1.7598		2.5144	2.5066	3.0768	2.5893	3.7765	3.1840
H11	4.6417	3.5114	2.1697	1.0939	4.1486	5.6366	4.7497	3.7399	2.4577	2.5144		1.7655	1.7703	4.3486	5.1824	3.8747
H12	4.2896	2.8766	2.1843	1.0939	2.8819	5.0949	4.7881	3.1772	3.0752	2.5066	1.7655		1.7710	3.1343	3.8963	2.3145
H13	4.1386	2.8088	2.1758	1.0955	3.4911	5.2032	4.3088	2.5451	2.5342	3.0768	1.7703	1.7710		4.1197	4.3273	3.0956
H14	2.8291	2.1690	2.8143	3.5053	1.0943	2.8618	3.8538	3.0752	3.7810	2.5893	4.3486	3.1343	4.1197		1.7636	1.7752
H15	2.7323	2.1702	3.5132	4.1447	1.0927	2.7128	3.7826	2.5261	4.3162	3.7765	5.1824	3.8963	4.3273	1.7636		1.7728
H16	3.4708	2.1709	2.8546	2.8559	1.0933	3.8991	4.3627	2.4892	3.8622	3.1840	3.8747	2.3145	3.0956	1.7752	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.644	C1	C2	C5	111.987
C1	C2	H8	105.200	C2	C1	O6	125.397
C2	C1	H7	114.286	C2	C3	C4	113.636
C2	C3	H9	109.070	C2	C3	H10	108.738
C2	C5	H14	110.657	C2	C5	H15	110.850
C2	C5	H16	110.872	C3	C2	C5	113.834
C3	C2	H8	107.124	C3	C4	H11	110.547
C3	C4	H12	111.719	C3	C4	H13	110.938
C4	C3	H9	108.976	C4	C3	H10	109.602
C5	C2	H8	109.588	O6	C1	H7	120.292
H9	C3	H10	106.578	H11	C4	H12	107.603
H11	C4	H13	107.906	H12	C4	H13	107.974
H14	C5	H15	107.487	H14	C5	H16	108.482
H15	C5	H16	108.382

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.132
2	C	0.027
3	C	-0.196
4	C	-0.586
5	C	-0.570
6	O	-0.385
7	H	0.113
8	H	0.167
9	H	0.150
10	H	0.165
11	H	0.163
12	H	0.160
13	H	0.156
14	H	0.171
15	H	0.177
16	H	0.152

	x	y	z	Total
	2.872	-0.569	0.911	3.066
CHELPG
AIM
ESP

	x	y	z
x	10.548	-0.234	0.345
y	-0.234	9.057	-0.249
z	0.345	-0.249	7.726

<r²>	204.000
(<r²>)^1/2	14.283

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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