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	hartrees
Energy at 0K	-271.886434
Energy at 298.15K	-271.897142
HF Energy	-271.886434
Nuclear repulsion energy	239.731619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3000	18.74
2	A	3108	2992	23.84
3	A	3101	2985	33.82
4	A	3091	2975	35.63
5	A	3046	2932	13.28
6	A	3045	2931	21.42
7	A	3031	2918	23.63
8	A	3014	2901	27.37
9	A	2967	2856	17.79
10	A	2855	2748	117.31
11	A	1804	1736	195.16
12	A	1510	1454	4.15
13	A	1505	1449	10.51
14	A	1499	1443	4.93
15	A	1494	1438	7.86
16	A	1488	1432	0.53
17	A	1431	1377	9.72
18	A	1422	1368	1.27
19	A	1410	1358	2.60
20	A	1379	1327	6.48
21	A	1357	1307	0.77
22	A	1313	1264	3.09
23	A	1277	1229	0.77
24	A	1195	1150	1.31
25	A	1160	1117	3.48
26	A	1120	1078	3.15
27	A	1040	1001	0.39
28	A	1014	976	11.60
29	A	983	946	7.97
30	A	940	905	1.36
31	A	898	865	22.42
32	A	792	762	6.18
33	A	777	748	3.08
34	A	662	637	7.35
35	A	403	388	1.04
36	A	388	374	0.54
37	A	285	274	5.24
38	A	269	259	0.46
39	A	226	218	2.03
40	A	193	186	0.42
41	A	95	91	2.57
42	A	75	72	4.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.375	-0.695	0.225
C2	-0.087	0.089	0.393
C3	1.052	-0.676	-0.313
C4	2.453	-0.158	0.019
C5	-0.236	1.541	-0.053
O6	-2.394	-0.273	-0.252
H7	-1.304	-1.758	0.543
H8	0.126	0.056	1.470
H9	0.992	-1.733	-0.038
H10	0.888	-0.628	-1.393
H11	3.213	-0.774	-0.463
H12	2.598	0.867	-0.320
H13	2.636	-0.184	1.095
H14	-0.416	1.599	-1.126
H15	-1.081	2.015	0.445
H16	0.661	2.115	0.176

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5172	2.4865	3.8710	2.5253	1.2011	1.1120	2.0903	2.5983	2.7835	4.6407	4.3042	4.1357	2.8303	2.7349	3.4710
C2	1.5172		1.5427	2.5790	1.5267	2.4221	2.2165	1.0988	2.1605	2.1577	3.5170	2.8853	2.8249	2.1677	2.1681	2.1712
C3	2.4865	1.5427		1.5294	2.5769	3.4698	2.7301	2.1381	1.0939	1.0935	2.1687	2.1842	2.1749	2.8271	3.5159	2.8603
C4	3.8710	2.5790	1.5294		3.1813	4.8552	4.1162	2.7503	2.1483	2.1590	1.0906	1.0898	1.0918	3.5539	4.1698	2.8988
C5	2.5253	1.5267	2.5769	3.1813		2.8262	3.5188	2.1582	3.4967	2.7871	4.1742	2.9250	3.5410	1.0904	1.0890	1.0892
O6	1.2011	2.4221	3.4698	4.8552	2.8262		2.0066	3.0700	3.6933	3.4929	5.6333	5.1207	5.2071	2.8600	2.7284	3.9011
H7	1.1120	2.2165	2.7301	4.1162	3.5188	2.0066		2.4891	2.3681	3.1349	4.7309	4.7812	4.2776	3.8531	3.7812	4.3587
H8	2.0903	1.0988	2.1381	2.7503	2.1582	3.0700	2.4891		2.4947	3.0410	3.7355	3.1580	2.5483	3.0693	2.5193	2.4904
H9	2.5983	2.1605	1.0939	2.1483	3.4967	3.6933	2.3681	2.4947		1.7509	2.4563	3.0690	2.5262	3.7775	4.3099	3.8682
H10	2.7835	2.1577	1.0935	2.1590	2.7871	3.4929	3.1349	3.0410	1.7509		2.5084	2.5124	3.0724	2.5953	3.7741	3.1692
H11	4.6407	3.5170	2.1687	1.0906	4.1742	5.6333	4.7309	3.7355	2.4563	2.5084		1.7586	1.7627	4.3870	5.1999	3.9076
H12	4.3042	2.8853	2.1842	1.0898	2.9250	5.1207	4.7812	3.1580	3.0690	2.5124	1.7586		1.7634	3.2049	3.9286	2.3570
H13	4.1357	2.8249	2.1749	1.0918	3.5410	5.2071	4.2776	2.5483	2.5262	3.0724	1.7627	1.7634		4.1748	4.3667	3.1670
H14	2.8303	2.1677	2.8271	3.5539	1.0904	2.8600	3.8531	3.0693	3.7775	2.5953	4.3870	3.2049	4.1748		1.7562	1.7677
H15	2.7349	2.1681	3.5159	4.1698	1.0890	2.7284	3.7812	2.5193	4.3099	3.7741	5.1999	3.9286	4.3667	1.7562		1.7650
H16	3.4710	2.1712	2.8603	2.8988	1.0892	3.9011	4.3587	2.4904	3.8682	3.1692	3.9076	2.3570	3.1670	1.7677	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.698	C1	C2	C5	112.117
C1	C2	H8	104.953	C2	C1	O6	125.607
C2	C1	H7	114.040	C2	C3	C4	114.170
C2	C3	H9	108.862	C2	C3	H10	108.669
C2	C5	H14	110.740	C2	C5	H15	110.857
C2	C5	H16	111.093	C3	C2	C5	114.180
C3	C2	H8	106.873	C3	C4	H11	110.613
C3	C4	H12	111.906	C3	C4	H13	111.039
C4	C3	H9	108.821	C4	C3	H10	109.679
C5	C2	H8	109.489	O6	C1	H7	120.287
H9	C3	H10	106.346	H11	C4	H12	107.512
H11	C4	H13	107.740	H12	C4	H13	107.854
H14	C5	H15	107.375	H14	C5	H16	108.392
H15	C5	H16	108.256

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

using model chemistry: B3LYP/Def2TZVPP

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	0.060
2	C	0.100
3	C	-0.106
4	C	-0.265
5	C	-0.270
6	O	-0.261
7	H	0.060
8	H	0.039
9	H	0.066
10	H	0.071
11	H	0.088
12	H	0.083
13	H	0.074
14	H	0.083
15	H	0.095
16	H	0.084

	x	y	z	Total
	2.721	-0.423	0.832	2.877
CHELPG
AIM
ESP

	x	y	z
x	11.036	-0.214	0.257
y	-0.214	9.480	-0.256
z	0.257	-0.256	8.061

<r²>	204.745
(<r²>)^1/2	14.309

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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