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	hartrees
Energy at 0K	-271.804339
Energy at 298.15K	-271.815056
HF Energy	-271.804339
Nuclear repulsion energy	240.717892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3014	15.39
2	A	3136	3005	20.40
3	A	3129	2998	28.19
4	A	3121	2990	31.37
5	A	3072	2943	16.71
6	A	3065	2936	14.29
7	A	3051	2924	23.49
8	A	3036	2909	25.47
9	A	2993	2868	16.02
10	A	2881	2760	112.14
11	A	1834	1757	207.63
12	A	1507	1444	4.46
13	A	1502	1439	11.91
14	A	1496	1433	5.65
15	A	1490	1428	9.02
16	A	1483	1421	0.47
17	A	1430	1370	9.09
18	A	1416	1357	2.68
19	A	1406	1347	3.93
20	A	1378	1320	4.61
21	A	1362	1305	1.51
22	A	1312	1257	2.86
23	A	1274	1221	0.83
24	A	1198	1148	1.70
25	A	1173	1124	3.39
26	A	1125	1078	2.22
27	A	1054	1010	0.06
28	A	1021	978	13.77
29	A	980	939	8.14
30	A	942	903	5.22
31	A	913	875	18.21
32	A	796	763	7.13
33	A	780	748	2.36
34	A	662	634	7.32
35	A	399	382	0.97
36	A	389	373	0.74
37	A	281	269	5.21
38	A	266	255	0.58
39	A	224	214	2.28
40	A	190	182	0.48
41	A	94	90	3.32
42	A	75	71	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.359	-0.699	0.209
C2	-0.085	0.086	0.379
C3	1.054	-0.664	-0.325
C4	2.441	-0.156	0.034
C5	-0.241	1.531	-0.055
O6	-2.392	-0.270	-0.228
H7	-1.285	-1.762	0.524
H8	0.124	0.043	1.458
H9	0.987	-1.726	-0.075
H10	0.902	-0.594	-1.406
H11	3.210	-0.743	-0.467
H12	2.581	0.884	-0.259
H13	2.618	-0.226	1.109
H14	-0.426	1.592	-1.128
H15	-1.087	1.998	0.446
H16	0.653	2.108	0.173

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5061	2.4718	3.8427	2.5086	1.2004	1.1114	2.0759	2.5768	2.7808	4.6193	4.2721	4.1048	2.8120	2.7214	3.4545
C2	1.5061		1.5347	2.5610	1.5166	2.4113	2.2082	1.0998	2.1540	2.1500	3.5019	2.8554	2.8171	2.1574	2.1597	2.1628
C3	2.4718	1.5347		1.5201	2.5623	3.4694	2.7202	2.1315	1.0938	1.0935	2.1624	2.1752	2.1666	2.8147	3.5019	2.8445
C4	3.8427	2.5610	1.5201		3.1696	4.8411	4.0868	2.7266	2.1428	2.1527	1.0900	1.0896	1.0914	3.5534	4.1539	2.8880
C5	2.5086	1.5166	2.5623	3.1696		2.8105	3.5029	2.1530	3.4809	2.7652	4.1536	2.9025	3.5515	1.0903	1.0886	1.0887
O6	1.2004	2.4113	3.4694	4.8411	2.8105		2.0044	3.0441	3.6823	3.5132	5.6269	5.1051	5.1849	2.8533	2.7023	3.8846
H7	1.1114	2.2082	2.7202	4.0868	3.5029	2.0044		2.4726	2.3499	3.1424	4.7145	4.7500	4.2346	3.8365	3.7665	4.3430
H8	2.0759	1.0998	2.1315	2.7266	2.1530	3.0441	2.4726		2.4948	3.0351	3.7213	3.1133	2.5324	3.0638	2.5124	2.4895
H9	2.5768	2.1540	1.0938	2.1428	3.4809	3.6823	2.3499	2.4948		1.7495	2.4622	3.0640	2.5124	3.7572	4.2946	3.8569
H10	2.7808	2.1500	1.0935	2.1527	2.7652	3.5132	3.1424	3.0351	1.7495		2.4961	2.5136	3.0665	2.5730	3.7557	3.1393
H11	4.6193	3.5019	2.1624	1.0900	4.1536	5.6269	4.7145	3.7213	2.4622	2.4961		1.7571	1.7616	4.3719	5.1783	3.8830
H12	4.2721	2.8554	2.1752	1.0896	2.9025	5.1051	4.7500	3.1133	3.0640	2.5136	1.7571		1.7621	3.2093	3.8977	2.3240
H13	4.1048	2.8171	2.1666	1.0914	3.5515	5.1849	4.2346	2.5324	2.5124	3.0665	1.7616	1.7621		4.1920	4.3714	3.1911
H14	2.8120	2.1574	2.8147	3.5534	1.0903	2.8533	3.8365	3.0638	3.7572	2.5730	4.3719	3.2093	4.1920		1.7546	1.7671
H15	2.7214	2.1597	3.5019	4.1539	1.0886	2.7023	3.7665	2.5124	4.2946	3.7557	5.1783	3.8977	4.3714	1.7546		1.7651
H16	3.4545	2.1628	2.8445	2.8880	1.0887	3.8846	4.3430	2.4895	3.8569	3.1393	3.8830	2.3240	3.1911	1.7671	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.755	C1	C2	C5	112.179
C1	C2	H8	104.539	C2	C1	O6	125.613
C2	C1	H7	114.209	C2	C3	C4	113.932
C2	C3	H9	108.908	C2	C3	H10	108.620
C2	C5	H14	110.637	C2	C5	H15	110.920
C2	C5	H16	111.164	C3	C2	C5	114.221
C3	C2	H8	106.847	C3	C4	H11	110.802
C3	C4	H12	111.859	C3	C4	H13	111.058
C4	C3	H9	109.034	C4	C3	H10	109.825
C5	C2	H8	109.724	O6	C1	H7	120.178
H9	C3	H10	106.235	H11	C4	H12	107.440
H11	C4	H13	107.710	H12	C4	H13	107.786
H14	C5	H15	107.277	H14	C5	H16	108.387
H15	C5	H16	108.323

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.040
2	C	0.435
3	C	-0.296
4	C	-0.724
5	C	-0.733
6	O	-0.760
7	H	0.325
8	H	0.265
9	H	0.159
10	H	0.185
11	H	0.164
12	H	0.240
13	H	0.181
14	H	0.218
15	H	0.175
16	H	0.203

	x	y	z	Total
	2.776	-0.436	0.828	2.929
CHELPG
AIM
ESP

	x	y	z
x	11.285	-0.177	0.270
y	-0.177	9.673	-0.227
z	0.270	-0.227	8.245

<r²>	202.765
(<r²>)^1/2	14.240

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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