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	hartrees
Energy at 0K	-271.423159
Energy at 298.15K	-271.433690
HF Energy	-271.423159
Nuclear repulsion energy	237.960211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3059	13.00
2	A	3063	3045	18.14
3	A	3056	3039	24.66
4	A	3049	3031	30.21
5	A	2991	2973	19.76
6	A	2984	2966	14.99
7	A	2970	2952	24.23
8	A	2950	2933	28.24
9	A	2898	2881	17.65
10	A	2743	2727	149.39
11	A	1766	1756	164.39
12	A	1429	1421	3.69
13	A	1422	1414	9.34
14	A	1419	1410	5.05
15	A	1412	1403	8.04
16	A	1404	1396	1.83
17	A	1362	1354	5.92
18	A	1347	1339	1.59
19	A	1336	1328	5.20
20	A	1309	1302	6.18
21	A	1302	1294	1.06
22	A	1249	1242	2.41
23	A	1211	1204	0.56
24	A	1147	1140	3.02
25	A	1130	1124	2.67
26	A	1079	1073	0.73
27	A	1023	1017	0.48
28	A	984	978	13.58
29	A	938	933	6.71
30	A	906	901	13.87
31	A	881	876	12.52
32	A	774	770	6.69
33	A	758	753	3.18
34	A	631	628	4.92
35	A	394	392	1.14
36	A	380	378	0.50
37	A	278	276	4.87
38	A	261	259	0.66
39	A	222	220	1.39
40	A	180	179	0.56
41	A	90	90	1.34
42	A	76	76	2.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.370	-0.716	0.186
C2	-0.085	0.076	0.368
C3	1.081	-0.668	-0.325
C4	2.470	-0.141	0.044
C5	-0.253	1.534	-0.059
O6	-2.431	-0.259	-0.202
H7	-1.272	-1.816	0.453
H8	0.114	0.025	1.469
H9	1.018	-1.749	-0.066
H10	0.934	-0.608	-1.427
H11	3.264	-0.730	-0.457
H12	2.605	0.918	-0.255
H13	2.645	-0.204	1.139
H14	-0.409	1.604	-1.155
H15	-1.142	1.984	0.424
H16	0.635	2.141	0.204

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5213	2.5044	3.8856	2.5243	1.2184	1.1356	2.0976	2.6145	2.8149	4.6792	4.3204	4.1582	2.8474	2.7204	3.4906
C2	1.5213		1.5465	2.5838	1.5284	2.4375	2.2351	1.1199	2.1757	2.1739	3.5418	2.8859	2.8497	2.1815	2.1820	2.1927
C3	2.5044	1.5465		1.5309	2.5879	3.5374	2.7308	2.1527	1.1130	1.1130	2.1885	2.2004	2.1922	2.8403	3.5401	2.8929
C4	3.8856	2.5838	1.5309		3.1984	4.9081	4.1195	2.7577	2.1686	2.1775	1.1085	1.1087	1.1104	3.5734	4.2074	2.9328
C5	2.5243	1.5284	2.5879	3.1984		2.8243	3.5384	2.1781	3.5200	2.8047	4.2016	2.9298	3.5848	1.1094	1.1069	1.1071
O6	1.2184	2.4375	3.5374	4.9081	2.8243		2.0485	3.0578	3.7596	3.5977	5.7203	5.1713	5.2498	2.9098	2.6614	3.9140
H7	1.1356	2.2351	2.7308	4.1195	3.5384	2.0485		2.5189	2.3491	3.1396	4.7521	4.7958	4.2904	3.8761	3.8022	4.3991
H8	2.0976	1.1199	2.1527	2.7577	2.1781	3.0578	2.5189		2.5143	3.0755	3.7684	3.1575	2.5619	3.1064	2.5505	2.5188
H9	2.6145	2.1757	1.1130	2.1686	3.5200	3.7596	2.3491	2.5143		1.7776	2.4970	3.1083	2.5464	3.8026	4.3402	3.9177
H10	2.8149	2.1739	1.1130	2.1775	2.8047	3.5977	3.1396	3.0755	1.7776		2.5274	2.5480	3.1104	2.6014	3.8013	3.2103
H11	4.6792	3.5418	2.1885	1.1085	4.2016	5.7203	4.7521	3.7684	2.4970	2.5274		1.7861	1.7908	4.4073	5.2490	3.9489
H12	4.3204	2.8859	2.2004	1.1087	2.9298	5.1713	4.7958	3.1575	3.1083	2.5480	1.7861		1.7897	3.2188	3.9537	2.3640
H13	4.1582	2.8497	2.1922	1.1104	3.5848	5.2498	4.2904	2.5619	2.5464	3.1104	1.7908	1.7897		4.2253	4.4310	3.2267
H14	2.8474	2.1815	2.8403	3.5734	1.1094	2.9098	3.8761	3.1064	3.8026	2.6014	4.4073	3.2188	4.2253		1.7818	1.7959
H15	2.7204	2.1820	3.5401	4.2074	1.1069	2.6614	3.8022	2.5505	4.3402	3.8013	5.2490	3.9537	4.4310	1.7818		1.7966
H16	3.4906	2.1927	2.8929	2.9328	1.1071	3.9140	4.3991	2.5188	3.9177	3.2103	3.9489	2.3640	3.2267	1.7959	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.442	C1	C2	C5	111.732
C1	C2	H8	104.126	C2	C1	O6	125.314
C2	C1	H7	113.753	C2	C3	C4	114.199
C2	C3	H9	108.690	C2	C3	H10	108.562
C2	C5	H14	110.584	C2	C5	H15	110.768
C2	C5	H16	111.607	C3	C2	C5	114.621
C3	C2	H8	106.576	C3	C4	H11	111.013
C3	C4	H12	111.950	C3	C4	H13	111.196
C4	C3	H9	109.189	C4	C3	H10	109.888
C5	C2	H8	109.697	O6	C1	H7	120.933
H9	C3	H10	105.986	H11	C4	H12	107.329
H11	C4	H13	107.625	H12	C4	H13	107.516
H14	C5	H15	107.014	H14	C5	H16	108.239
H15	C5	H16	108.473

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.160
2	C	-0.179
3	C	-0.051
4	C	-0.046
5	C	0.003
6	O	-0.164
7	H	-0.017
8	H	0.032
9	H	0.021
10	H	0.030
11	H	0.034
12	H	0.040
13	H	0.033
14	H	0.038
15	H	0.039
16	H	0.028

	x	y	z	Total
	2.369	-0.321	0.618	2.469
CHELPG
AIM
ESP

	x	y	z
x	10.470	-0.239	0.222
y	-0.239	9.084	-0.241
z	0.222	-0.241	7.418

<r²>	206.782
(<r²>)^1/2	14.380

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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