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	hartrees
Energy at 0K	-271.782410
Energy at 298.15K	-271.793124
HF Energy	-271.782410
Nuclear repulsion energy	238.718245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3034	17.40
2	A	3116	3023	22.67
3	A	3108	3015	32.96
4	A	3099	3006	35.62
5	A	3047	2955	23.40
6	A	3044	2953	14.27
7	A	3029	2938	22.90
8	A	3012	2921	31.74
9	A	2965	2876	19.70
10	A	2840	2755	132.69
11	A	1821	1767	173.47
12	A	1480	1436	3.50
13	A	1474	1430	7.75
14	A	1469	1425	4.32
15	A	1463	1419	6.75
16	A	1456	1412	2.11
17	A	1413	1371	7.67
18	A	1401	1359	1.08
19	A	1390	1348	3.69
20	A	1364	1323	6.08
21	A	1350	1309	0.90
22	A	1297	1258	1.63
23	A	1263	1225	0.29
24	A	1185	1149	1.88
25	A	1161	1126	4.23
26	A	1114	1081	2.11
27	A	1043	1012	0.12
28	A	1012	982	11.91
29	A	973	944	5.76
30	A	935	907	4.28
31	A	904	877	17.83
32	A	792	768	7.16
33	A	780	756	2.38
34	A	654	634	6.94
35	A	406	394	1.13
36	A	390	378	0.44
37	A	288	280	5.41
38	A	267	259	0.38
39	A	229	222	1.77
40	A	193	187	0.51
41	A	95	92	2.21
42	A	78	75	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.712	0.195
C2	-0.086	0.077	0.377
C3	1.074	-0.669	-0.322
C4	2.466	-0.143	0.036
C5	-0.253	1.533	-0.056
O6	-2.415	-0.262	-0.217
H7	-1.290	-1.796	0.484
H8	0.115	0.034	1.469
H9	1.016	-1.741	-0.058
H10	0.923	-0.613	-1.415
H11	3.249	-0.738	-0.459
H12	2.603	0.905	-0.274
H13	2.644	-0.195	1.124
H14	-0.427	1.598	-1.143
H15	-1.122	1.991	0.439
H16	0.638	2.130	0.187

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5193	2.4997	3.8828	2.5211	1.2089	1.1246	2.0950	2.6125	2.8052	4.6669	4.3169	4.1537	2.8325	2.7254	3.4809
C2	1.5193		1.5455	2.5839	1.5284	2.4270	2.2288	1.1113	2.1698	2.1694	3.5336	2.8883	2.8433	2.1772	2.1771	2.1851
C3	2.4997	1.5455		1.5307	2.5842	3.5138	2.7394	2.1485	1.1053	1.1055	2.1809	2.1951	2.1863	2.8399	3.5315	2.8773
C4	3.8828	2.5839	1.5307		3.1953	4.8888	4.1276	2.7580	2.1593	2.1702	1.1017	1.1015	1.1034	3.5762	4.1937	2.9199
C5	2.5211	1.5284	2.5842	3.1953		2.8143	3.5284	2.1703	3.5113	2.7996	4.1937	2.9327	3.5737	1.1022	1.0999	1.1001
O6	1.2089	2.4270	3.5138	4.8888	2.8143		2.0278	3.0548	3.7400	3.5639	5.6891	5.1523	5.2338	2.8759	2.6786	3.8994
H7	1.1246	2.2288	2.7394	4.1276	3.5284	2.0278		2.5084	2.3695	3.1465	4.7546	4.7984	4.2947	3.8618	3.7908	4.3837
H8	2.0950	1.1113	2.1485	2.7580	2.1703	3.0548	2.5084		2.5081	3.0640	3.7592	3.1600	2.5618	3.0924	2.5343	2.5116
H9	2.6125	2.1698	1.1053	2.1593	3.5113	3.7400	2.3695	2.5081		1.7667	2.4797	3.0925	2.5367	3.7959	4.3294	3.8964
H10	2.8052	2.1694	1.1055	2.1702	2.7996	3.5639	3.1465	3.0640	1.7667		2.5181	2.5360	3.0960	2.6055	3.7950	3.1898
H11	4.6669	3.5336	2.1809	1.1017	4.1937	5.6891	4.7546	3.7592	2.4797	2.5181		1.7756	1.7801	4.4091	5.2308	3.9318
H12	4.3169	2.8883	2.1951	1.1015	2.9327	5.1523	4.7984	3.1600	3.0925	2.5360	1.7756		1.7796	3.2273	3.9452	2.3607
H13	4.1537	2.8433	2.1863	1.1034	3.5737	5.2338	4.2947	2.5618	2.5367	3.0960	1.7801	1.7796		4.2169	4.4077	3.2096
H14	2.8325	2.1772	2.8399	3.5762	1.1022	2.8759	3.8618	3.0924	3.7959	2.6055	4.4091	3.2273	4.2169		1.7717	1.7851
H15	2.7254	2.1771	3.5315	4.1937	1.0999	2.6786	3.7908	2.5343	4.3294	3.7950	5.2308	3.9452	4.4077	1.7717		1.7838
H16	3.4809	2.1851	2.8773	2.9199	1.1001	3.8994	4.3837	2.5116	3.8964	3.1898	3.9318	2.3607	3.2096	1.7851	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.299	C1	C2	C5	111.629
C1	C2	H8	104.511	C2	C1	O6	125.264
C2	C1	H7	114.093	C2	C3	C4	114.276
C2	C3	H9	108.744	C2	C3	H10	108.705
C2	C5	H14	110.675	C2	C5	H15	110.806
C2	C5	H16	111.425	C3	C2	C5	114.429
C3	C2	H8	106.801	C3	C4	H11	110.828
C3	C4	H12	111.979	C3	C4	H13	111.157
C4	C3	H9	108.929	C4	C3	H10	109.769
C5	C2	H8	109.596	O6	C1	H7	120.643
H9	C3	H10	106.096	H11	C4	H12	107.394
H11	C4	H13	107.656	H12	C4	H13	107.626
H14	C5	H15	107.139	H14	C5	H16	108.298
H15	C5	H16	108.351

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

using model chemistry: B3LYP/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	0.185
2	C	-0.153
3	C	-0.023
4	C	-0.005
5	C	0.044
6	O	-0.188
7	H	-0.023
8	H	0.012
9	H	0.006
10	H	0.015
11	H	0.020
12	H	0.026
13	H	0.019
14	H	0.025
15	H	0.026
16	H	0.014

	x	y	z	Total
	2.441	-0.402	0.697	2.570
CHELPG
AIM
ESP

	x	y	z
x	9.996	-0.250	0.234
y	-0.250	8.733	-0.249
z	0.234	-0.249	7.259

<r²>	205.818
(<r²>)^1/2	14.346

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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