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	hartrees
Energy at 0K	-271.877003
Energy at 298.15K	-271.887727
HF Energy	-271.877003
Nuclear repulsion energy	239.735201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3009	19.21
2	A	3103	3000	24.77
3	A	3096	2993	35.32
4	A	3087	2984	36.74
5	A	3043	2941	13.43
6	A	3041	2939	21.90
7	A	3028	2927	23.66
8	A	3011	2911	27.91
9	A	2964	2865	18.12
10	A	2848	2753	123.71
11	A	1807	1747	184.92
12	A	1510	1460	4.02
13	A	1506	1455	10.10
14	A	1499	1449	4.84
15	A	1495	1445	7.96
16	A	1488	1438	0.37
17	A	1431	1383	9.39
18	A	1419	1372	1.06
19	A	1410	1363	2.70
20	A	1377	1332	6.48
21	A	1357	1312	0.75
22	A	1313	1269	2.95
23	A	1276	1234	0.82
24	A	1195	1155	1.34
25	A	1160	1121	3.71
26	A	1120	1083	3.31
27	A	1039	1004	0.43
28	A	1013	979	11.96
29	A	982	950	7.94
30	A	940	908	1.46
31	A	897	867	22.14
32	A	791	764	6.27
33	A	775	749	3.13
34	A	661	639	7.18
35	A	402	389	1.02
36	A	388	375	0.51
37	A	286	276	5.40
38	A	268	259	0.43
39	A	225	218	1.73
40	A	193	186	0.50
41	A	94	91	2.45
42	A	76	73	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.702	0.213
C2	-0.087	0.087	0.382
C3	1.060	-0.665	-0.326
C4	2.455	-0.157	0.032
C5	-0.246	1.539	-0.054
O6	-2.400	-0.275	-0.234
H7	-1.295	-1.763	0.540
H8	0.124	0.047	1.461
H9	0.995	-1.728	-0.073
H10	0.908	-0.597	-1.407
H11	3.222	-0.748	-0.470
H12	2.598	0.883	-0.263
H13	2.635	-0.225	1.107
H14	-0.432	1.601	-1.127
H15	-1.092	2.006	0.448
H16	0.648	2.119	0.173

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5135	2.4865	3.8659	2.5208	1.2036	1.1120	2.0843	2.5912	2.7945	4.6403	4.2966	4.1285	2.8243	2.7321	3.4674
C2	1.5135		1.5435	2.5781	1.5249	2.4208	2.2144	1.0999	2.1614	2.1581	3.5177	2.8737	2.8339	2.1658	2.1669	2.1711
C3	2.4865	1.5435		1.5281	2.5765	3.4830	2.7382	2.1388	1.0939	1.0937	2.1687	2.1830	2.1742	2.8295	3.5161	2.8583
C4	3.8659	2.5781	1.5281		3.1906	4.8643	4.1112	2.7417	2.1479	2.1589	1.0906	1.0900	1.0919	3.5739	4.1751	2.9093
C5	2.5208	1.5249	2.5765	3.1906		2.8223	3.5152	2.1586	3.4948	2.7792	4.1747	2.9255	3.5719	1.0907	1.0890	1.0891
O6	1.2036	2.4208	3.4830	4.8643	2.8223		2.0084	3.0576	3.6962	3.5239	5.6468	5.1300	5.2105	2.8619	2.7164	3.8970
H7	1.1120	2.2144	2.7382	4.1112	3.5152	2.0084		2.4772	2.3708	3.1619	4.7386	4.7744	4.2575	3.8522	3.7748	4.3561
H8	2.0843	1.0999	2.1388	2.7417	2.1586	3.0576	2.4772		2.5025	3.0416	3.7359	3.1288	2.5497	3.0697	2.5180	2.4952
H9	2.5912	2.1614	1.0939	2.1479	3.4948	3.6962	2.3708	2.5025		1.7501	2.4656	3.0692	2.5181	3.7723	4.3088	3.8701
H10	2.7945	2.1581	1.0937	2.1589	2.7792	3.5239	3.1619	3.0416	1.7501		2.5013	2.5206	3.0726	2.5898	3.7701	3.1526
H11	4.6403	3.5177	2.1687	1.0906	4.1747	5.6468	4.7386	3.7359	2.4656	2.5013		1.7580	1.7625	4.3934	5.1993	3.9057
H12	4.2966	2.8737	2.1830	1.0900	2.9255	5.1300	4.7744	3.1288	3.0692	2.5206	1.7580		1.7629	3.2313	3.9215	2.3491
H13	4.1285	2.8339	2.1742	1.0919	3.5719	5.2105	4.2575	2.5497	2.5181	3.0726	1.7625	1.7629		4.2111	4.3928	3.2116
H14	2.8243	2.1658	2.8295	3.5739	1.0907	2.8619	3.8522	3.0697	3.7723	2.5898	4.3934	3.2313	4.2111		1.7551	1.7675
H15	2.7321	2.1669	3.5161	4.1751	1.0890	2.7164	3.7748	2.5180	4.3088	3.7701	5.1993	3.9215	4.3928	1.7551		1.7652
H16	3.4674	2.1711	2.8583	2.9093	1.0891	3.8970	4.3561	2.4952	3.8701	3.1526	3.9057	2.3491	3.2116	1.7675	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.854	C1	C2	C5	112.124
C1	C2	H8	104.688	C2	C1	O6	125.609
C2	C1	H7	114.141	C2	C3	C4	114.143
C2	C3	H9	108.873	C2	C3	H10	108.634
C2	C5	H14	110.704	C2	C5	H15	110.890
C2	C5	H16	111.214	C3	C2	C5	114.213
C3	C2	H8	106.817	C3	C4	H11	110.713
C3	C4	H12	111.898	C3	C4	H13	111.072
C4	C3	H9	108.880	C4	C3	H10	109.753
C5	C2	H8	109.584	O6	C1	H7	120.250
H9	C3	H10	106.260	H11	C4	H12	107.459
H11	C4	H13	107.715	H12	C4	H13	107.799
H14	C5	H15	107.261	H14	C5	H16	108.362
H15	C5	H16	108.273

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.102
2	C	-0.024
3	C	-0.159
4	C	-0.304
5	C	-0.296
6	O	-0.249
7	H	0.055
8	H	0.094
9	H	0.090
10	H	0.096
11	H	0.104
12	H	0.100
13	H	0.091
14	H	0.096
15	H	0.108
16	H	0.095

	x	y	z	Total
	2.649	-0.429	0.810	2.803
CHELPG
AIM
ESP

	x	y	z
x	10.814	-0.218	0.241
y	-0.218	9.341	-0.255
z	0.241	-0.255	7.894

<r²>	204.652
(<r²>)^1/2	14.306

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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