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	hartrees
Energy at 0K	-271.409713
Energy at 298.15K	-271.420249
HF Energy	-271.409713
Nuclear repulsion energy	238.150219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3032	15.75
2	A	3073	3022	20.68
3	A	3065	3014	30.78
4	A	3057	3007	33.59
5	A	3002	2953	20.78
6	A	2999	2950	13.27
7	A	2984	2935	24.03
8	A	2962	2913	28.34
9	A	2910	2862	17.56
10	A	2775	2729	144.92
11	A	1774	1745	152.82
12	A	1490	1465	3.92
13	A	1484	1459	9.38
14	A	1478	1453	5.68
15	A	1473	1449	9.19
16	A	1463	1439	0.28
17	A	1401	1377	8.20
18	A	1391	1368	1.50
19	A	1378	1355	4.57
20	A	1340	1318	7.54
21	A	1325	1303	0.60
22	A	1278	1257	2.46
23	A	1238	1218	0.85
24	A	1167	1147	2.11
25	A	1138	1119	3.30
26	A	1092	1074	2.68
27	A	1029	1012	0.03
28	A	996	980	13.52
29	A	955	940	9.11
30	A	913	898	10.74
31	A	886	872	16.21
32	A	775	762	6.42
33	A	764	752	2.77
34	A	640	629	5.40
35	A	394	388	0.98
36	A	378	372	0.57
37	A	280	276	4.78
38	A	262	257	0.45
39	A	225	221	2.04
40	A	185	182	0.62
41	A	92	91	1.34
42	A	74	72	2.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.711	0.203
C2	-0.084	0.080	0.383
C3	1.072	-0.672	-0.323
C4	2.467	-0.145	0.033
C5	-0.249	1.537	-0.056
O6	-2.422	-0.263	-0.224
H7	-1.287	-1.796	0.501
H8	0.129	0.038	1.475
H9	1.013	-1.747	-0.061
H10	0.916	-0.613	-1.418
H11	3.250	-0.736	-0.472
H12	2.598	0.907	-0.272
H13	2.649	-0.205	1.121
H14	-0.427	1.596	-1.143
H15	-1.118	1.998	0.441
H16	0.646	2.133	0.183

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5212	2.4994	3.8828	2.5253	1.2204	1.1277	2.1038	2.6123	2.8050	4.6702	4.3117	4.1536	2.8332	2.7314	3.4865
C2	1.5212		1.5497	2.5845	1.5301	2.4402	2.2318	1.1139	2.1769	2.1730	3.5375	2.8814	2.8449	2.1780	2.1797	2.1878
C3	2.4994	1.5497		1.5330	2.5883	3.5197	2.7401	2.1517	1.1078	1.1070	2.1842	2.1963	2.1885	2.8399	3.5374	2.8823
C4	3.8828	2.5845	1.5330		3.1962	4.8974	4.1275	2.7535	2.1655	2.1743	1.1033	1.1030	1.1048	3.5761	4.1965	2.9202
C5	2.5253	1.5301	2.5883	3.1962		2.8267	3.5344	2.1760	3.5181	2.7991	4.1938	2.9240	3.5803	1.1035	1.1017	1.1019
O6	1.2204	2.4402	3.5197	4.8974	2.8267		2.0402	3.0800	3.7453	3.5625	5.6977	5.1547	5.2467	2.8781	2.6944	3.9144
H7	1.1277	2.2318	2.7401	4.1275	3.5344	2.0402		2.5129	2.3682	3.1521	4.7602	4.7951	4.2901	3.8661	3.7981	4.3900
H8	2.1038	1.1139	2.1517	2.7535	2.1760	3.0800	2.5129		2.5154	3.0681	3.7596	3.1471	2.5564	3.0974	2.5431	2.5157
H9	2.6123	2.1769	1.1078	2.1655	3.5181	3.7453	2.3682	2.5154		1.7709	2.4896	3.0983	2.5398	3.7973	4.3381	3.9049
H10	2.8050	2.1730	1.1070	2.1743	2.7991	3.5625	3.1521	3.0681	1.7709		2.5217	2.5397	3.1004	2.5996	3.7961	3.1897
H11	4.6702	3.5375	2.1842	1.1033	4.1938	5.6977	4.7602	3.7596	2.4896	2.5217		1.7790	1.7832	4.4058	5.2336	3.9295
H12	4.3117	2.8814	2.1963	1.1030	2.9240	5.1547	4.7951	3.1471	3.0983	2.5397	1.7790		1.7829	3.2221	3.9375	2.3491
H13	4.1536	2.8449	2.1885	1.1048	3.5803	5.2467	4.2901	2.5564	2.5398	3.1004	1.7832	1.7829		4.2225	4.4163	3.2183
H14	2.8332	2.1780	2.8399	3.5761	1.1035	2.8781	3.8661	3.0974	3.7973	2.5996	4.4058	3.2221	4.2225		1.7747	1.7882
H15	2.7314	2.1797	3.5374	4.1965	1.1017	2.6944	3.7981	2.5431	4.3381	3.7961	5.2336	3.9375	4.4163	1.7747		1.7878
H16	3.4865	2.1878	2.8823	2.9202	1.1019	3.9144	4.3900	2.5157	3.9049	3.1897	3.9295	2.3491	3.2183	1.7882	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.948	C1	C2	C5	111.708
C1	C2	H8	104.893	C2	C1	O6	125.408
C2	C1	H7	113.991	C2	C3	C4	113.938
C2	C3	H9	108.860	C2	C3	H10	108.611
C2	C5	H14	110.537	C2	C5	H15	110.778
C2	C5	H16	111.406	C3	C2	C5	114.364
C3	C2	H8	106.618	C3	C4	H11	110.834
C3	C4	H12	111.820	C3	C4	H13	111.094
C4	C3	H9	109.112	C4	C3	H10	109.844
C5	C2	H8	109.765	O6	C1	H7	120.600
H9	C3	H10	106.183	H11	C4	H12	107.470
H11	C4	H13	107.721	H12	C4	H13	107.717
H14	C5	H15	107.182	H14	C5	H16	108.358
H15	C5	H16	108.441

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.219
2	C	-0.172
3	C	-0.294
4	C	-0.486
5	C	-0.486
6	O	-0.353
7	H	0.102
8	H	0.162
9	H	0.152
10	H	0.162
11	H	0.164
12	H	0.167
13	H	0.159
14	H	0.169
15	H	0.176
16	H	0.158

	x	y	z	Total
	2.477	-0.343	0.701	2.597
CHELPG
AIM
ESP

	x	y	z
x	9.964	-0.214	0.263
y	-0.214	8.412	-0.256
z	0.263	-0.256	6.987

<r²>	206.072
(<r²>)^1/2	14.355

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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