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	hartrees
Energy at 0K	-271.445552
Energy at 298.15K	-271.456039
HF Energy	-271.445552
Nuclear repulsion energy	238.120067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3055	15.48
2	A	3062	3043	21.05
3	A	3055	3036	27.80
4	A	3047	3029	34.07
5	A	2998	2979	17.75
6	A	2984	2966	15.76
7	A	2970	2952	27.62
8	A	2956	2938	26.26
9	A	2906	2888	17.78
10	A	2767	2750	134.63
11	A	1736	1725	194.15
12	A	1433	1424	3.66
13	A	1427	1419	11.80
14	A	1422	1413	5.09
15	A	1416	1407	8.40
16	A	1409	1401	0.70
17	A	1362	1354	6.84
18	A	1344	1336	2.33
19	A	1336	1328	5.15
20	A	1306	1298	4.60
21	A	1293	1285	2.00
22	A	1248	1241	3.62
23	A	1205	1197	1.62
24	A	1144	1137	2.16
25	A	1123	1116	2.18
26	A	1073	1066	1.04
27	A	1018	1012	0.43
28	A	982	976	14.10
29	A	935	929	7.14
30	A	901	895	13.18
31	A	879	874	14.85
32	A	768	764	5.53
33	A	749	745	2.58
34	A	636	632	5.51
35	A	392	390	0.93
36	A	376	374	0.62
37	A	271	270	4.53
38	A	259	258	0.67
39	A	215	213	2.01
40	A	177	176	0.45
41	A	86	86	2.45
42	A	70	69	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.373	-0.702	0.216
C2	-0.086	0.087	0.384
C3	1.061	-0.676	-0.323
C4	2.460	-0.159	0.028
C5	-0.232	1.545	-0.052
O6	-2.419	-0.268	-0.240
H7	-1.302	-1.779	0.550
H8	0.126	0.039	1.478
H9	0.994	-1.751	-0.057
H10	0.900	-0.616	-1.419
H11	3.238	-0.768	-0.468
H12	2.606	0.889	-0.294
H13	2.639	-0.206	1.119
H14	-0.406	1.610	-1.142
H15	-1.094	2.022	0.447
H16	0.675	2.126	0.192

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5183	2.4926	3.8756	2.5341	1.2211	1.1302	2.0949	2.6029	2.8008	4.6617	4.3146	4.1416	2.8499	2.7474	3.4910
C2	1.5183		1.5488	2.5831	1.5286	2.4406	2.2340	1.1162	2.1773	2.1717	3.5370	2.8895	2.8379	2.1790	2.1821	2.1843
C3	2.4926	1.5488		1.5325	2.5846	3.5051	2.7503	2.1522	1.1093	1.1091	2.1841	2.1989	2.1889	2.8369	3.5378	2.8747
C4	3.8756	2.5831	1.5325		3.1873	4.8880	4.1298	2.7555	2.1661	2.1760	1.1056	1.1054	1.1072	3.5653	4.1910	2.9039
C5	2.5341	1.5286	2.5846	3.1873		2.8471	3.5441	2.1768	3.5169	2.7964	4.1916	2.9230	3.5610	1.1058	1.1041	1.1041
O6	1.2211	2.4406	3.5051	4.8880	2.8471		2.0382	3.0859	3.7259	3.5398	5.6842	5.1566	5.2377	2.8973	2.7328	3.9356
H7	1.1302	2.2340	2.7503	4.1298	3.5441	2.0382		2.4919	2.3753	3.1750	4.7618	4.8066	4.2816	3.8926	3.8080	4.3916
H8	2.0949	1.1162	2.1522	2.7555	2.1768	3.0859	2.4919		2.5133	3.0696	3.7586	3.1645	2.5502	3.1011	2.5461	2.5118
H9	2.6029	2.1773	1.1093	2.1661	3.5169	3.7259	2.3753	2.5133		1.7753	2.4842	3.1018	2.5450	3.7989	4.3414	3.8977
H10	2.8008	2.1717	1.1091	2.1760	2.7964	3.5398	3.1750	3.0696	1.7753		2.5288	2.5369	3.1038	2.5952	3.7966	3.1875
H11	4.6617	3.5370	2.1841	1.1056	4.1916	5.6842	4.7618	3.7586	2.4842	2.5288		1.7818	1.7874	4.4035	5.2337	3.9218
H12	4.3146	2.8895	2.1989	1.1054	2.9230	5.1566	4.8066	3.1645	3.1018	2.5369	1.7818		1.7883	3.2108	3.9401	2.3442
H13	4.1416	2.8379	2.1889	1.1072	3.5610	5.2377	4.2816	2.5502	2.5450	3.1038	1.7874	1.7883		4.2050	4.3989	3.1864
H14	2.8499	2.1790	2.8369	3.5653	1.1058	2.8973	3.8926	3.1011	3.7989	2.5952	4.4035	3.2108	4.2050		1.7800	1.7928
H15	2.7474	2.1821	3.5378	4.1910	1.1041	2.7328	3.8080	2.5461	4.3414	3.7966	5.2337	3.9401	4.3989	1.7800		1.7906
H16	3.4910	2.1843	2.8747	2.9039	1.1041	3.9356	4.3916	2.5118	3.8977	3.1875	3.9218	2.3442	3.1864	1.7928	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.715	C1	C2	C5	112.548
C1	C2	H8	104.311	C2	C1	O6	125.637
C2	C1	H7	114.221	C2	C3	C4	113.922
C2	C3	H9	108.872	C2	C3	H10	108.453
C2	C5	H14	110.585	C2	C5	H15	110.927
C2	C5	H16	111.100	C3	C2	C5	114.251
C3	C2	H8	106.589	C3	C4	H11	110.725
C3	C4	H12	111.920	C3	C4	H13	111.015
C4	C3	H9	109.111	C4	C3	H10	109.888
C5	C2	H8	109.797	O6	C1	H7	120.141
H9	C3	H10	106.313	H11	C4	H12	107.394
H11	C4	H13	107.754	H12	C4	H13	107.851
H14	C5	H15	107.309	H14	C5	H16	108.436
H15	C5	H16	108.357

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

using model chemistry: PBEPBE/aug-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	1.006
2	C	-0.101
3	C	1.008
4	C	0.549
5	C	0.767
6	O	-0.514
7	H	-0.304
8	H	-0.368
9	H	-0.478
10	H	-0.329
11	H	-0.217
12	H	-0.218
13	H	-0.191
14	H	-0.155
15	H	-0.216
16	H	-0.239

	x	y	z	Total
	2.741	-0.363	0.807	2.880
CHELPG
AIM
ESP

	x	y	z
x	12.251	-0.174	0.305
y	-0.174	10.432	-0.285
z	0.305	-0.285	8.802

<r²>	206.718
(<r²>)^1/2	14.378

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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