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	hartrees
Energy at 0K	-271.730743
Energy at 298.15K	-271.741451
HF Energy	-271.730743
Nuclear repulsion energy	239.959312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3017	21.59
2	A	3125	3008	27.46
3	A	3116	3000	42.66
4	A	3108	2992	41.35
5	A	3060	2945	21.98
6	A	3054	2940	15.96
7	A	3039	2926	26.98
8	A	3024	2911	34.40
9	A	2983	2872	20.29
10	A	2863	2756	140.12
11	A	1833	1765	188.63
12	A	1522	1465	4.92
13	A	1515	1458	14.49
14	A	1510	1454	8.11
15	A	1505	1449	10.78
16	A	1494	1438	0.17
17	A	1436	1383	11.27
18	A	1425	1371	3.79
19	A	1414	1361	4.40
20	A	1380	1329	4.70
21	A	1364	1313	1.64
22	A	1318	1269	3.26
23	A	1276	1229	1.00
24	A	1196	1151	1.99
25	A	1170	1126	3.44
26	A	1123	1081	3.05
27	A	1053	1014	0.03
28	A	1022	984	12.47
29	A	981	945	9.52
30	A	941	906	5.41
31	A	909	875	19.00
32	A	794	764	7.22
33	A	781	752	2.66
34	A	663	638	7.29
35	A	404	389	1.05
36	A	389	374	0.64
37	A	287	276	5.33
38	A	264	254	0.38
39	A	228	220	2.58
40	A	192	185	0.46
41	A	94	91	3.02
42	A	76	73	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.370	-0.698	0.209
C2	-0.087	0.082	0.390
C3	1.057	-0.677	-0.309
C4	2.449	-0.148	0.020
C5	-0.238	1.530	-0.052
O6	-2.396	-0.262	-0.242
H7	-1.310	-1.764	0.532
H8	0.119	0.044	1.473
H9	1.004	-1.737	-0.030
H10	0.893	-0.642	-1.394
H11	3.220	-0.756	-0.462
H12	2.588	0.881	-0.321
H13	2.637	-0.170	1.098
H14	-0.404	1.592	-1.131
H15	-1.097	1.999	0.432
H16	0.651	2.117	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5127	2.4822	3.8628	2.5128	1.2026	1.1158	2.0892	2.6030	2.7743	4.6389	4.2946	4.1388	2.8242	2.7197	3.4652
C2	1.5127		1.5403	2.5722	1.5213	2.4189	2.2194	1.1036	2.1623	2.1595	3.5153	2.8807	2.8258	2.1668	2.1672	2.1736
C3	2.4822	1.5403		1.5246	2.5716	3.4789	2.7373	2.1394	1.0976	1.0972	2.1693	2.1846	2.1762	2.8215	3.5141	2.8675
C4	3.8628	2.5722	1.5246		3.1680	4.8532	4.1232	2.7525	2.1481	2.1587	1.0936	1.0930	1.0950	3.5343	4.1651	2.8970
C5	2.5128	1.5213	2.5716	3.1680		2.8117	3.5133	2.1591	3.4953	2.7917	4.1648	2.9119	3.5323	1.0936	1.0919	1.0922
O6	1.2026	2.4189	3.4789	4.8532	2.8117		2.0091	3.0594	3.7128	3.5062	5.6418	5.1145	5.2097	2.8633	2.6932	3.8897
H7	1.1158	2.2194	2.7373	4.1232	3.5133	2.0091		2.4893	2.3816	3.1344	4.7456	4.7876	4.2947	3.8542	3.7705	4.3617
H8	2.0892	1.1036	2.1394	2.7525	2.1591	3.0594	2.4893		2.4933	3.0477	3.7413	3.1650	2.5551	3.0747	2.5265	2.4948
H9	2.6030	2.1623	1.0976	2.1481	3.4953	3.7128	2.3816	2.4933		1.7528	2.4611	3.0740	2.5295	3.7792	4.3112	3.8769
H10	2.7743	2.1595	1.0972	2.1587	2.7917	3.5062	3.1344	3.0477	1.7528		2.5085	2.5182	3.0779	2.5966	3.7769	3.1906
H11	4.6389	3.5153	2.1693	1.0936	4.1648	5.6418	4.7456	3.7413	2.4611	2.5085		1.7603	1.7653	4.3696	5.1979	3.9090
H12	4.2946	2.8807	2.1846	1.0930	2.9119	5.1145	4.7876	3.1650	3.0740	2.5182	1.7603		1.7664	3.1807	3.9237	2.3546
H13	4.1388	2.8258	2.1762	1.0950	3.5323	5.2097	4.2947	2.5551	2.5295	3.0779	1.7653	1.7664		4.1623	4.3691	3.1620
H14	2.8242	2.1668	2.8215	3.5343	1.0936	2.8633	3.8542	3.0747	3.7792	2.5966	4.3696	3.1807	4.1623		1.7576	1.7710
H15	2.7197	2.1672	3.5141	4.1651	1.0919	2.6932	3.7705	2.5265	4.3112	3.7769	5.1979	3.9237	4.3691	1.7576		1.7678
H16	3.4652	2.1736	2.8675	2.8970	1.0922	3.8897	4.3617	2.4948	3.8769	3.1906	3.9090	2.3546	3.1620	1.7710	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.782	C1	C2	C5	111.826
C1	C2	H8	104.904	C2	C1	O6	125.569
C2	C1	H7	114.355	C2	C3	C4	114.125
C2	C3	H9	108.957	C2	C3	H10	108.764
C2	C5	H14	110.850	C2	C5	H15	110.985
C2	C5	H16	111.480	C3	C2	C5	114.269
C3	C2	H8	106.874	C3	C4	H11	110.821
C3	C4	H12	112.090	C3	C4	H13	111.294
C4	C3	H9	108.920	C4	C3	H10	109.768
C5	C2	H8	109.655	O6	C1	H7	120.075
H9	C3	H10	105.989	H11	C4	H12	107.221
H11	C4	H13	107.526	H12	C4	H13	107.671
H14	C5	H15	107.060	H14	C5	H16	108.228
H15	C5	H16	108.069

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

using model chemistry: B3PW91/6-311G*

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	0.144
2	C	-0.337
3	C	-0.444
4	C	-0.652
5	C	-0.643
6	O	-0.285
7	H	0.162
8	H	0.229
9	H	0.223
10	H	0.229
11	H	0.229
12	H	0.231
13	H	0.220
14	H	0.228
15	H	0.239
16	H	0.228

	x	y	z	Total
	2.569	-0.473	0.817	2.737
CHELPG
AIM
ESP

	x	y	z
x	9.999	-0.256	0.270
y	-0.256	8.689	-0.262
z	0.270	-0.262	7.334

<r²>	203.766
(<r²>)^1/2	14.275

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

using model chemistry: B3PW91/6-311G*

States and conformations

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