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	hartrees
Energy at 0K	-271.422895
Energy at 298.15K	-271.433425
HF Energy	-271.422895
Nuclear repulsion energy	238.165998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3045	14.54
2	A	3076	3033	19.32
3	A	3068	3026	27.88
4	A	3060	3018	32.20
5	A	3005	2964	19.31
6	A	2998	2957	13.82
7	A	2983	2943	24.16
8	A	2962	2921	26.96
9	A	2911	2871	16.30
10	A	2769	2731	140.27
11	A	1773	1749	151.48
12	A	1473	1453	3.76
13	A	1466	1446	8.50
14	A	1460	1440	5.50
15	A	1455	1435	8.31
16	A	1445	1425	0.64
17	A	1389	1370	6.66
18	A	1378	1359	2.10
19	A	1365	1346	5.26
20	A	1328	1310	6.95
21	A	1314	1296	0.72
22	A	1267	1249	2.52
23	A	1227	1210	0.70
24	A	1158	1143	2.15
25	A	1133	1118	3.42
26	A	1087	1072	2.02
27	A	1024	1010	0.03
28	A	991	978	14.02
29	A	949	936	8.99
30	A	909	897	11.52
31	A	883	871	15.51
32	A	773	762	6.67
33	A	761	751	3.11
34	A	636	627	5.09
35	A	394	389	1.02
36	A	379	374	0.62
37	A	277	273	4.87
38	A	261	258	0.50
39	A	224	221	2.18
40	A	182	180	0.53
41	A	93	91	1.23
42	A	73	72	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.369	-0.716	0.193
C2	-0.084	0.078	0.373
C3	1.078	-0.668	-0.329
C4	2.469	-0.143	0.043
C5	-0.253	1.535	-0.059
O6	-2.429	-0.262	-0.208
H7	-1.276	-1.805	0.467
H8	0.123	0.032	1.466
H9	1.016	-1.744	-0.076
H10	0.931	-0.600	-1.423
H11	3.257	-0.727	-0.461
H12	2.602	0.911	-0.249
H13	2.643	-0.214	1.130
H14	-0.423	1.598	-1.146
H15	-1.127	1.989	0.432
H16	0.636	2.134	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5211	2.5027	3.8838	2.5250	1.2204	1.1274	2.0986	2.6114	2.8130	4.6722	4.3137	4.1508	2.8362	2.7259	3.4850
C2	1.5211		1.5488	2.5841	1.5296	2.4393	2.2308	1.1133	2.1750	2.1710	3.5362	2.8798	2.8454	2.1761	2.1780	2.1869
C3	2.5027	1.5488		1.5325	2.5882	3.5322	2.7327	2.1502	1.1067	1.1060	2.1837	2.1953	2.1873	2.8383	3.5355	2.8834
C4	3.8838	2.5841	1.5325		3.2002	4.9058	4.1192	2.7501	2.1648	2.1734	1.1020	1.1019	1.1035	3.5794	4.1992	2.9274
C5	2.5250	1.5296	2.5882	3.2002		2.8254	3.5331	2.1746	3.5161	2.7962	4.1952	2.9286	3.5869	1.1023	1.1004	1.1006
O6	1.2204	2.4393	3.5322	4.9058	2.8254		2.0414	3.0654	3.7524	3.5881	5.7102	5.1653	5.2456	2.8918	2.6773	3.9104
H7	1.1274	2.2308	2.7327	4.1192	3.5331	2.0414		2.5159	2.3564	3.1451	4.7509	4.7880	4.2816	3.8619	3.7975	4.3883
H8	2.0986	1.1133	2.1502	2.7501	2.1746	3.0654	2.5159		2.5159	3.0654	3.7567	3.1401	2.5548	3.0947	2.5420	2.5140
H9	2.6114	2.1750	1.1067	2.1648	3.5161	3.7524	2.3564	2.5159		1.7686	2.4905	3.0966	2.5382	3.7924	4.3341	3.9055
H10	2.8130	2.1710	1.1060	2.1734	2.7962	3.5881	3.1451	3.0654	1.7686		2.5206	2.5400	3.0983	2.5958	3.7915	3.1867
H11	4.6722	3.5362	2.1837	1.1020	4.1952	5.7102	4.7509	3.7567	2.4905	2.5206		1.7764	1.7807	4.4063	5.2338	3.9337
H12	4.3137	2.8798	2.1953	1.1019	2.9286	5.1653	4.7880	3.1401	3.0966	2.5400	1.7764		1.7804	3.2289	3.9409	2.3560
H13	4.1508	2.8454	2.1873	1.1035	3.5869	5.2456	4.2816	2.5548	2.5382	3.0983	1.7807	1.7804		4.2272	4.4224	3.2299
H14	2.8362	2.1761	2.8383	3.5794	1.1023	2.8918	3.8619	3.0947	3.7924	2.5958	4.4063	3.2289	4.2272		1.7723	1.7860
H15	2.7259	2.1780	3.5355	4.1992	1.1004	2.6773	3.7975	2.5420	4.3341	3.7915	5.2338	3.9409	4.4224	1.7723		1.7863
H16	3.4850	2.1869	2.8834	2.9274	1.1006	3.9104	4.3883	2.5140	3.9055	3.1867	3.9337	2.3560	3.2299	1.7860	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.216	C1	C2	C5	111.723
C1	C2	H8	104.553	C2	C1	O6	125.326
C2	C1	H7	113.933	C2	C3	C4	113.987
C2	C3	H9	108.836	C2	C3	H10	108.573
C2	C5	H14	110.493	C2	C5	H15	110.759
C2	C5	H16	111.457	C3	C2	C5	114.436
C3	C2	H8	106.597	C3	C4	H11	110.915
C3	C4	H12	111.849	C3	C4	H13	111.105
C4	C3	H9	109.152	C4	C3	H10	109.868
C5	C2	H8	109.731	O6	C1	H7	120.741
H9	C3	H10	106.124	H11	C4	H12	107.422
H11	C4	H13	107.689	H12	C4	H13	107.667
H14	C5	H15	107.148	H14	C5	H16	108.338
H15	C5	H16	108.505

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

using model chemistry: PBEPBE/6-31G**

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	0.263
2	C	-0.154
3	C	-0.220
4	C	-0.368
5	C	-0.356
6	O	-0.363
7	H	0.066
8	H	0.129
9	H	0.115
10	H	0.125
11	H	0.125
12	H	0.129
13	H	0.122
14	H	0.131
15	H	0.137
16	H	0.117

	x	y	z	Total
	2.485	-0.341	0.662	2.594
CHELPG
AIM
ESP

	x	y	z
x	10.094	-0.221	0.249
y	-0.221	8.533	-0.238
z	0.249	-0.238	7.053

<r²>	206.291
(<r²>)^1/2	14.363

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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