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	hartrees
Energy at 0K	-269.878994
Energy at 298.15K	-269.889834
HF Energy	-269.681671
Nuclear repulsion energy	238.519494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3168	16.60
2	A	3156	3156	19.91
3	A	3151	3151	33.60
4	A	3140	3140	29.57
5	A	3102	3102	13.01
6	A	3090	3090	9.94
7	A	3076	3076	17.42
8	A	3061	3061	24.62
9	A	3041	3041	8.75
10	A	2918	2918	121.13
11	A	1696	1696	75.91
12	A	1595	1595	4.58
13	A	1589	1589	10.12
14	A	1582	1582	4.51
15	A	1580	1580	11.16
16	A	1565	1565	0.08
17	A	1488	1488	9.92
18	A	1478	1478	8.07
19	A	1456	1456	1.21
20	A	1412	1412	4.63
21	A	1388	1388	0.80
22	A	1356	1356	3.19
23	A	1329	1329	0.99
24	A	1235	1235	1.29
25	A	1180	1180	3.30
26	A	1156	1156	6.12
27	A	1054	1054	5.05
28	A	1041	1041	3.27
29	A	1015	1015	18.78
30	A	967	967	0.58
31	A	905	905	21.02
32	A	822	822	6.16
33	A	790	790	3.51
34	A	672	672	5.45
35	A	417	417	0.76
36	A	398	398	0.63
37	A	299	299	7.42
38	A	272	272	0.57
39	A	234	234	1.85
40	A	190	190	0.68
41	A	95	95	1.10
42	A	82	82	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-0.720	0.198
C2	-0.076	0.061	0.407
C3	1.076	-0.677	-0.328
C4	2.470	-0.119	0.030
C5	-0.260	1.513	-0.059
O6	-2.424	-0.238	-0.222
H7	-1.278	-1.794	0.455
H8	0.144	0.031	1.485
H9	1.040	-1.742	-0.068
H10	0.907	-0.598	-1.408
H11	3.253	-0.685	-0.483
H12	2.560	0.929	-0.263
H13	2.643	-0.193	1.108
H14	-0.430	1.535	-1.139
H15	-1.134	1.958	0.423
H16	0.619	2.117	0.174

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5214	2.4973	3.8855	2.5052	1.2373	1.1071	2.1204	2.6266	2.7849	4.6678	4.2827	4.1440	2.7839	2.6974	3.4624
C2	1.5214		1.5528	2.5801	1.5364	2.4489	2.2099	1.1007	2.1729	2.1663	3.5256	2.8555	2.8198	2.1653	2.1718	2.1832
C3	2.4973	1.5528		1.5435	2.5796	3.5294	2.7202	2.1576	1.0973	1.0959	2.1822	2.1880	2.1801	2.7964	3.5195	2.8754
C4	3.8855	2.5801	1.5435		3.1821	4.9022	4.1266	2.7478	2.1655	2.1768	1.0938	1.0926	1.0946	3.5372	4.1776	2.9065
C5	2.5052	1.5364	2.5796	3.1821		2.7886	3.4978	2.1780	3.5056	2.7639	4.1655	2.8872	3.5639	1.0935	1.0921	1.0916
O6	1.2373	2.4489	3.5294	4.9022	2.7886		2.0479	3.0948	3.7801	3.5547	5.7006	5.1194	5.2392	2.8220	2.6270	3.8682
H7	1.1071	2.2099	2.7202	4.1266	3.4978	2.0479		2.5311	2.3764	3.1104	4.7575	4.7602	4.2849	3.7871	3.7540	4.3553
H8	2.1204	1.1007	2.1576	2.7478	2.1780	3.0948	2.5311		2.5212	3.0568	3.7485	3.1149	2.5375	3.0784	2.5439	2.5094
H9	2.6266	2.1729	1.0973	2.1655	3.5056	3.7801	2.3764	2.5212		1.7672	2.4874	3.0803	2.5207	3.7485	4.3191	3.8899
H10	2.7849	2.1663	1.0959	2.1768	2.7639	3.5547	3.1104	3.0568	1.7672		2.5225	2.5249	3.0835	2.5319	3.7480	3.1555
H11	4.6678	3.5256	2.1822	1.0938	4.1655	5.7006	4.7575	3.7485	2.4874	2.5225		1.7704	1.7741	4.3496	5.2004	3.9014
H12	4.2827	2.8555	2.1880	1.0926	2.8872	5.1194	4.7602	3.1149	3.0803	2.5249	1.7704		1.7741	3.1738	3.8950	2.3173
H13	4.1440	2.8198	2.1801	1.0946	3.5639	5.2392	4.2849	2.5375	2.5207	3.0835	1.7741	1.7741		4.1808	4.3996	3.2102
H14	2.7839	2.1653	2.7964	3.5372	1.0935	2.8220	3.7871	3.0784	3.7485	2.5319	4.3496	3.1738	4.1808		1.7646	1.7783
H15	2.6974	2.1718	3.5195	4.1776	1.0921	2.6270	3.7540	2.5439	4.3191	3.7480	5.2004	3.8950	4.3996	1.7646		1.7772
H16	3.4624	2.1832	2.8754	2.9065	1.0916	3.8682	4.3553	2.5094	3.8899	3.1555	3.9014	2.3173	3.2102	1.7783	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.651	C1	C2	C5	110.023
C1	C2	H8	106.836	C2	C1	O6	124.853
C2	C1	H7	113.501	C2	C3	C4	112.881
C2	C3	H9	108.949	C2	C3	H10	108.514
C2	C5	H14	109.691	C2	C5	H15	110.285
C2	C5	H16	111.222	C3	C2	C5	113.244
C3	C2	H8	107.581	C3	C4	H11	110.517
C3	C4	H12	111.049	C3	C4	H13	110.299
C4	C3	H9	109.002	C4	C3	H10	109.967
C5	C2	H8	110.272	O6	C1	H7	121.646
H9	C3	H10	107.375	H11	C4	H12	108.145
H11	C4	H13	108.326	H12	C4	H13	108.418
H14	C5	H15	107.677	H14	C5	H16	108.941
H15	C5	H16	108.942

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

using model chemistry: B2PLYP/3-21G

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	0.301
2	C	-0.376
3	C	-0.364
4	C	-0.547
5	C	-0.522
6	O	-0.414
7	H	0.154
8	H	0.215
9	H	0.191
10	H	0.198
11	H	0.192
12	H	0.196
13	H	0.187
14	H	0.196
15	H	0.206
16	H	0.187

	x	y	z	Total
	2.380	-0.497	0.699	2.530
CHELPG
AIM
ESP

	x	y	z
x	8.747	-0.301	0.287
y	-0.301	7.468	-0.228
z	0.287	-0.228	6.272

<r²>	205.482
(<r²>)^1/2	14.335

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

using model chemistry: B2PLYP/3-21G

States and conformations

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