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	hartrees
Energy at 0K	-271.880247
Energy at 298.15K	-271.890863
HF Energy	-271.880247
Nuclear repulsion energy	239.526539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3005	21.32
2	A	3110	2997	27.42
3	A	3101	2988	41.92
4	A	3093	2981	41.27
5	A	3048	2938	19.22
6	A	3043	2932	16.33
7	A	3028	2918	26.58
8	A	3013	2904	32.07
9	A	2972	2864	19.00
10	A	2853	2749	127.68
11	A	1786	1721	190.24
12	A	1522	1466	3.62
13	A	1515	1460	9.23
14	A	1510	1455	5.32
15	A	1505	1451	8.06
16	A	1496	1442	0.20
17	A	1432	1380	8.68
18	A	1423	1372	0.84
19	A	1411	1360	2.58
20	A	1372	1322	7.67
21	A	1355	1306	1.11
22	A	1310	1262	2.62
23	A	1271	1225	1.00
24	A	1194	1151	1.37
25	A	1158	1116	3.34
26	A	1116	1076	2.98
27	A	1037	999	0.22
28	A	1008	971	12.44
29	A	975	940	7.83
30	A	931	897	2.59
31	A	894	862	21.80
32	A	783	755	6.55
33	A	773	745	2.22
34	A	653	630	6.64
35	A	391	377	0.91
36	A	378	364	0.60
37	A	273	263	4.89
38	A	255	246	0.43
39	A	219	211	2.50
40	A	187	180	0.57
41	A	91	88	2.89
42	A	72	69	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.368	-0.701	0.215
C2	-0.086	0.086	0.389
C3	1.058	-0.674	-0.321
C4	2.453	-0.153	0.026
C5	-0.240	1.537	-0.054
O6	-2.401	-0.268	-0.240
H7	-1.303	-1.765	0.538
H8	0.128	0.046	1.470
H9	0.996	-1.736	-0.054
H10	0.898	-0.615	-1.403
H11	3.221	-0.747	-0.475
H12	2.585	0.886	-0.283
H13	2.635	-0.210	1.104
H14	-0.426	1.592	-1.129
H15	-1.087	2.008	0.449
H16	0.659	2.113	0.172

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5145	2.4840	3.8647	2.5211	1.2093	1.1135	2.0905	2.5941	2.7853	4.6409	4.2888	4.1296	2.8202	2.7338	3.4690
C2	1.5145		1.5457	2.5758	1.5258	2.4252	2.2198	1.1019	2.1642	2.1614	3.5182	2.8682	2.8282	2.1662	2.1682	2.1712
C3	2.4840	1.5457		1.5296	2.5780	3.4834	2.7385	2.1423	1.0964	1.0957	2.1704	2.1839	2.1756	2.8266	3.5192	2.8587
C4	3.8647	2.5758	1.5296		3.1808	4.8629	4.1190	2.7441	2.1529	2.1626	1.0930	1.0924	1.0942	3.5595	4.1690	2.8942
C5	2.5211	1.5258	2.5780	3.1808		2.8218	3.5191	2.1638	3.4987	2.7833	4.1687	2.9083	3.5579	1.0928	1.0914	1.0917
O6	1.2093	2.4252	3.4834	4.8629	2.8218		2.0134	3.0687	3.7053	3.5150	5.6477	5.1181	5.2124	2.8550	2.7165	3.8993
H7	1.1135	2.2198	2.7385	4.1190	3.5191	2.0134		2.4884	2.3739	3.1519	4.7465	4.7768	4.2710	3.8495	3.7799	4.3616
H8	2.0905	1.1019	2.1423	2.7441	2.1638	3.0687	2.4884		2.4998	3.0469	3.7392	3.1332	2.5464	3.0747	2.5235	2.4982
H9	2.5941	2.1642	1.0964	2.1529	3.4987	3.7053	2.3739	2.4998		1.7570	2.4713	3.0745	2.5209	3.7752	4.3134	3.8705
H10	2.7853	2.1614	1.0957	2.1626	2.7833	3.5150	3.1519	3.0469	1.7570		2.5057	2.5210	3.0770	2.5878	3.7745	3.1595
H11	4.6409	3.5182	2.1704	1.0930	4.1687	5.6477	4.7465	3.7392	2.4713	2.5057		1.7635	1.7681	4.3820	5.1967	3.8945
H12	4.2888	2.8682	2.1839	1.0924	2.9083	5.1181	4.7768	3.1332	3.0745	2.5210	1.7635		1.7685	3.2063	3.9086	2.3286
H13	4.1296	2.8282	2.1756	1.0942	3.5579	5.2124	4.2710	2.5464	2.5209	3.0770	1.7681	1.7685		4.1956	4.3817	3.1889
H14	2.8202	2.1662	2.8266	3.5595	1.0928	2.8550	3.8495	3.0747	3.7752	2.5878	4.3820	3.2063	4.1956		1.7608	1.7730
H15	2.7338	2.1682	3.5192	4.1690	1.0914	2.7165	3.7799	2.5235	4.3134	3.7745	5.1967	3.9086	4.3817	1.7608		1.7710
H16	3.4690	2.1712	2.8587	2.8942	1.0917	3.8993	4.3616	2.4982	3.8705	3.1595	3.8945	2.3286	3.1889	1.7730	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.527	C1	C2	C5	112.038
C1	C2	H8	104.975	C2	C1	O6	125.472
C2	C1	H7	114.408	C2	C3	C4	113.770
C2	C3	H9	108.804	C2	C3	H10	108.627
C2	C5	H14	110.538	C2	C5	H15	110.786
C2	C5	H16	111.009	C3	C2	C5	114.137
C3	C2	H8	106.827	C3	C4	H11	110.600
C3	C4	H12	111.713	C3	C4	H13	110.941
C4	C3	H9	109.021	C4	C3	H10	109.821
C5	C2	H8	109.813	O6	C1	H7	120.118
H9	C3	H10	106.543	H11	C4	H12	107.595
H11	C4	H13	107.876	H12	C4	H13	107.960
H14	C5	H15	107.445	H14	C5	H16	108.513
H15	C5	H16	108.438

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

using model chemistry: TPSSh/TZVP

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	0.078
2	C	0.012
3	C	-0.185
4	C	-0.331
5	C	-0.362
6	O	-0.264
7	H	0.050
8	H	0.106
9	H	0.105
10	H	0.105
11	H	0.119
12	H	0.113
13	H	0.101
14	H	0.110
15	H	0.129
16	H	0.115

	x	y	z	Total
	2.736	-0.444	0.846	2.898
CHELPG
AIM
ESP

	x	y	z
x	10.838	-0.238	0.303
y	-0.238	9.254	-0.285
z	0.303	-0.285	7.847

<r²>	204.479
(<r²>)^1/2	14.300

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

using model chemistry: TPSSh/TZVP

States and conformations

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