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	hartrees
Energy at 0K	-271.423165
Energy at 298.15K	-271.433701
HF Energy	-271.423165
Nuclear repulsion energy	237.956276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3060	13.36
2	A	3063	3046	17.69
3	A	3056	3039	24.64
4	A	3048	3031	30.30
5	A	2990	2973	19.92
6	A	2984	2967	14.82
7	A	2970	2952	24.36
8	A	2949	2932	28.24
9	A	2898	2881	17.64
10	A	2742	2726	149.46
11	A	1767	1756	164.47
12	A	1430	1422	3.65
13	A	1422	1414	9.09
14	A	1419	1410	5.12
15	A	1412	1404	7.90
16	A	1404	1395	2.05
17	A	1362	1354	5.96
18	A	1349	1341	1.70
19	A	1336	1328	4.99
20	A	1310	1302	6.31
21	A	1301	1294	1.01
22	A	1249	1242	2.47
23	A	1211	1204	0.54
24	A	1147	1140	3.03
25	A	1130	1124	2.64
26	A	1079	1073	0.73
27	A	1022	1016	0.48
28	A	984	978	13.39
29	A	939	933	6.75
30	A	906	901	13.48
31	A	881	876	13.14
32	A	774	770	6.63
33	A	758	754	3.22
34	A	632	628	4.91
35	A	395	393	1.16
36	A	380	378	0.49
37	A	277	275	4.77
38	A	261	259	0.67
39	A	222	220	1.54
40	A	181	180	0.51
41	A	92	92	1.31
42	A	75	75	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.370	-0.717	0.188
C2	-0.084	0.077	0.368
C3	1.081	-0.666	-0.328
C4	2.470	-0.142	0.045
C5	-0.255	1.534	-0.059
O6	-2.430	-0.261	-0.202
H7	-1.270	-1.816	0.456
H8	0.117	0.026	1.469
H9	1.017	-1.747	-0.073
H10	0.934	-0.601	-1.429
H11	3.264	-0.730	-0.458
H12	2.607	0.918	-0.250
H13	2.644	-0.210	1.140
H14	-0.416	1.603	-1.154
H15	-1.141	1.985	0.428
H16	0.634	2.142	0.200

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5214	2.5045	3.8853	2.5241	1.2184	1.1357	2.0979	2.6127	2.8172	4.6788	4.3219	4.1562	2.8452	2.7219	3.4907
C2	1.5214		1.5465	2.5840	1.5284	2.4376	2.2353	1.1198	2.1758	2.1737	3.5419	2.8866	2.8498	2.1813	2.1822	2.1926
C3	2.5045	1.5465		1.5310	2.5875	3.5361	2.7320	2.1527	1.1130	1.1129	2.1885	2.2007	2.1921	2.8409	3.5401	2.8911
C4	3.8853	2.5840	1.5310		3.2012	4.9079	4.1184	2.7557	2.1684	2.1776	1.1085	1.1087	1.1104	3.5797	4.2088	2.9347
C5	2.5241	1.5284	2.5875	3.2012		2.8238	3.5384	2.1782	3.5195	2.8017	4.2037	2.9340	3.5892	1.1093	1.1069	1.1071
O6	1.2184	2.4376	3.5361	4.9079	2.8238		2.0486	3.0592	3.7561	3.5972	5.7193	5.1735	5.2488	2.9051	2.6646	3.9141
H7	1.1357	2.2353	2.7320	4.1184	3.5384	2.0486		2.5185	2.3486	3.1448	4.7514	4.7964	4.2860	3.8749	3.8031	4.3992
H8	2.0979	1.1198	2.1527	2.7557	2.1782	3.0592	2.5185		2.5165	3.0752	3.7670	3.1545	2.5597	3.1064	2.5498	2.5201
H9	2.6127	2.1758	1.1130	2.1684	3.5195	3.7561	2.3486	2.5165		1.7776	2.4966	3.1084	2.5462	3.8012	4.3402	3.9172
H10	2.8172	2.1737	1.1129	2.1776	2.8017	3.5972	3.1448	3.0752	1.7776		2.5276	2.5483	3.1104	2.5992	3.8000	3.2037
H11	4.6788	3.5419	2.1885	1.1085	4.2037	5.7193	4.7514	3.7670	2.4966	2.5276		1.7860	1.7908	4.4128	5.2501	3.9495
H12	4.3219	2.8866	2.2007	1.1087	2.9340	5.1735	4.7964	3.1545	3.1084	2.5483	1.7860		1.7897	3.2289	3.9559	2.3653
H13	4.1562	2.8498	2.1921	1.1104	3.5892	5.2488	4.2860	2.5597	2.5462	3.1104	1.7908	1.7897		4.2323	4.4331	3.2330
H14	2.8452	2.1813	2.8409	3.5797	1.1093	2.9051	3.8749	3.1064	3.8012	2.5992	4.4128	3.2289	4.2323		1.7817	1.7959
H15	2.7219	2.1822	3.5401	4.2088	1.1069	2.6646	3.8031	2.5498	4.3402	3.8000	5.2501	3.9559	4.4331	1.7817		1.7965
H16	3.4907	2.1926	2.8911	2.9347	1.1071	3.9141	4.3992	2.5201	3.9172	3.2037	3.9495	2.3653	3.2330	1.7959	1.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.442	C1	C2	C5	111.715
C1	C2	H8	104.141	C2	C1	O6	125.310
C2	C1	H7	113.756	C2	C3	C4	114.210
C2	C3	H9	108.697	C2	C3	H10	108.549
C2	C5	H14	110.573	C2	C5	H15	110.789
C2	C5	H16	111.604	C3	C2	C5	114.601
C3	C2	H8	106.583	C3	C4	H11	111.008
C3	C4	H12	111.971	C3	C4	H13	111.186
C4	C3	H9	109.173	C4	C3	H10	109.895
C5	C2	H8	109.717	O6	C1	H7	120.934
H9	C3	H10	105.989	H11	C4	H12	107.324
H11	C4	H13	107.622	H12	C4	H13	107.517
H14	C5	H15	107.007	H14	C5	H16	108.245
H15	C5	H16	108.468

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

using model chemistry: PBEPBE/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	0.160
2	C	-0.179
3	C	-0.051
4	C	-0.046
5	C	0.004
6	O	-0.164
7	H	-0.017
8	H	0.032
9	H	0.021
10	H	0.030
11	H	0.034
12	H	0.040
13	H	0.033
14	H	0.038
15	H	0.039
16	H	0.028

	x	y	z	Total
	2.368	-0.319	0.619	2.469
CHELPG
AIM
ESP

	x	y	z
x	10.472	-0.240	0.222
y	-0.240	9.082	-0.242
z	0.222	-0.242	7.420

<r²>	206.790
(<r²>)^1/2	14.380

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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