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	hartrees
Energy at 0K	-271.837307
Energy at 298.15K	-271.848022
HF Energy	-271.837307
Nuclear repulsion energy	239.308579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3013	25.05
2	A	3109	3004	31.64
3	A	3100	2996	48.39
4	A	3091	2987	46.28
5	A	3047	2945	15.45
6	A	3045	2942	25.68
7	A	3031	2929	26.00
8	A	3015	2913	35.44
9	A	2972	2872	21.48
10	A	2851	2755	142.42
11	A	1817	1756	183.56
12	A	1528	1476	4.56
13	A	1522	1470	13.18
14	A	1516	1465	6.49
15	A	1512	1461	9.59
16	A	1501	1451	0.16
17	A	1440	1391	11.83
18	A	1432	1384	2.26
19	A	1420	1372	2.96
20	A	1385	1338	5.86
21	A	1365	1319	1.01
22	A	1322	1278	3.24
23	A	1283	1240	0.76
24	A	1198	1157	1.49
25	A	1163	1124	3.68
26	A	1122	1085	3.96
27	A	1044	1009	0.32
28	A	1018	984	10.53
29	A	986	952	9.09
30	A	940	908	2.10
31	A	899	868	21.32
32	A	793	766	6.01
33	A	778	752	3.39
34	A	664	641	7.41
35	A	407	393	1.04
36	A	389	376	0.53
37	A	289	279	5.46
38	A	267	258	0.33
39	A	228	221	2.25
40	A	193	187	0.44
41	A	94	91	2.72
42	A	76	73	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.700	0.214
C2	-0.087	0.083	0.391
C3	1.061	-0.676	-0.314
C4	2.459	-0.151	0.022
C5	-0.242	1.537	-0.052
O6	-2.401	-0.268	-0.244
H7	-1.316	-1.764	0.545
H8	0.122	0.047	1.473
H9	1.006	-1.737	-0.042
H10	0.899	-0.632	-1.398
H11	3.227	-0.758	-0.465
H12	2.601	0.880	-0.310
H13	2.647	-0.183	1.099
H14	-0.418	1.599	-1.129
H15	-1.095	2.007	0.440
H16	0.650	2.123	0.183

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5184	2.4929	3.8785	2.5227	1.2039	1.1153	2.0945	2.6100	2.7887	4.6533	4.3113	4.1512	2.8304	2.7315	3.4745
C2	1.5184		1.5463	2.5836	1.5276	2.4252	2.2238	1.1027	2.1673	2.1643	3.5254	2.8903	2.8372	2.1721	2.1721	2.1782
C3	2.4929	1.5463		1.5307	2.5809	3.4867	2.7510	2.1441	1.0969	1.0966	2.1737	2.1895	2.1809	2.8331	3.5231	2.8716
C4	3.8785	2.5836	1.5307		3.1858	4.8690	4.1379	2.7583	2.1517	2.1629	1.0932	1.0925	1.0946	3.5587	4.1790	2.9103
C5	2.5227	1.5276	2.5809	3.1858		2.8212	3.5224	2.1628	3.5039	2.7958	4.1798	2.9291	3.5539	1.0931	1.0914	1.0918
O6	1.2039	2.4252	3.4867	4.8690	2.8212		2.0099	3.0684	3.7162	3.5152	5.6545	5.1330	5.2248	2.8643	2.7111	3.8993
H7	1.1153	2.2238	2.7510	4.1379	3.5224	2.0099		2.4918	2.3949	3.1559	4.7617	4.8024	4.3022	3.8626	3.7789	4.3701
H8	2.0945	1.1027	2.1441	2.7583	2.1628	3.0684	2.4918		2.5023	3.0506	3.7484	3.1652	2.5630	3.0775	2.5275	2.5000
H9	2.6100	2.1673	1.0969	2.1517	3.5039	3.7162	2.3949	2.5023		1.7523	2.4645	3.0766	2.5317	3.7869	4.3203	3.8825
H10	2.7887	2.1643	1.0966	2.1629	2.7958	3.5152	3.1559	3.0506	1.7523		2.5111	2.5233	3.0807	2.6048	3.7839	3.1854
H11	4.6533	3.5254	2.1737	1.0932	4.1798	5.6545	4.7617	3.7484	2.4645	2.5111		1.7601	1.7649	4.3912	5.2102	3.9192
H12	4.3113	2.8903	2.1895	1.0925	2.9291	5.1330	4.8024	3.1652	3.0766	2.5233	1.7601		1.7658	3.2099	3.9362	2.3653
H13	4.1512	2.8372	2.1809	1.0946	3.5539	5.2248	4.3022	2.5630	2.5317	3.0807	1.7649	1.7658		4.1877	4.3858	3.1855
H14	2.8304	2.1721	2.8331	3.5587	1.0931	2.8643	3.8626	3.0775	3.7869	2.6048	4.3912	3.2099	4.1877		1.7570	1.7702
H15	2.7315	2.1721	3.5231	4.1790	1.0914	2.7111	3.7789	2.5275	4.3203	3.7839	5.2102	3.9362	4.3858	1.7570		1.7672
H16	3.4745	2.1782	2.8716	2.9103	1.0918	3.8993	4.3701	2.5000	3.8825	3.1854	3.9192	2.3653	3.1855	1.7702	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.860	C1	C2	C5	111.828
C1	C2	H8	104.979	C2	C1	O6	125.571
C2	C1	H7	114.338	C2	C3	C4	114.209
C2	C3	H9	108.971	C2	C3	H10	108.759
C2	C5	H14	110.869	C2	C5	H15	110.974
C2	C5	H16	111.437	C3	C2	C5	114.204
C3	C2	H8	106.884	C3	C4	H11	110.768
C3	C4	H12	112.086	C3	C4	H13	111.265
C4	C3	H9	108.824	C4	C3	H10	109.717
C5	C2	H8	109.568	O6	C1	H7	120.090
H9	C3	H10	106.042	H11	C4	H12	107.273
H11	C4	H13	107.553	H12	C4	H13	107.684
H14	C5	H15	107.082	H14	C5	H16	108.231
H15	C5	H16	108.083

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

using model chemistry: B3LYP/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	0.129
2	C	-0.288
3	C	-0.410
4	C	-0.614
5	C	-0.606
6	O	-0.276
7	H	0.153
8	H	0.211
9	H	0.207
10	H	0.213
11	H	0.215
12	H	0.215
13	H	0.205
14	H	0.212
15	H	0.222
16	H	0.211

	x	y	z	Total
	2.534	-0.474	0.820	2.705
CHELPG
AIM
ESP

	x	y	z
x	10.048	-0.261	0.267
y	-0.261	8.747	-0.272
z	0.267	-0.272	7.394

<r²>	205.231
(<r²>)^1/2	14.326

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

using model chemistry: B3LYP/6-311G*

States and conformations

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