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	hartrees
Energy at 0K	-267.910312
Energy at 298.15K	-267.920605
HF Energy	-267.794520
Nuclear repulsion energy	234.954620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3534	1.29
2	A	3531	3531	3.01
3	A	3529	3529	1.36
4	A	3526	3526	2.17
5	A	3485	3485	2.79
6	A	3383	3383	3.21
7	A	3375	3375	4.12
8	A	3357	3357	2.00
9	A	3355	3355	2.19
10	A	3217	3217	47.00
11	A	1820	1820	30.74
12	A	1723	1723	1.21
13	A	1717	1717	2.36
14	A	1710	1710	1.80
15	A	1707	1707	3.55
16	A	1695	1695	0.16
17	A	1606	1606	0.14
18	A	1600	1600	1.01
19	A	1542	1542	5.77
20	A	1515	1515	5.41
21	A	1473	1473	12.18
22	A	1432	1432	0.45
23	A	1409	1409	3.81
24	A	1312	1312	1.26
25	A	1262	1262	3.76
26	A	1203	1203	3.95
27	A	1144	1144	0.73
28	A	1108	1108	4.68
29	A	1073	1073	6.17
30	A	985	985	10.00
31	A	946	946	2.94
32	A	858	858	3.82
33	A	831	831	2.60
34	A	667	667	5.94
35	A	420	420	0.65
36	A	393	393	0.31
37	A	270	270	0.94
38	A	256	256	0.83
39	A	218	218	0.88
40	A	179	179	0.26
41	A	84	84	0.24
42	A	66	66	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.411	-0.726	0.208
C2	-0.069	0.068	0.409
C3	1.089	-0.686	-0.330
C4	2.502	-0.144	0.027
C5	-0.233	1.544	-0.056
O6	-2.475	-0.236	-0.237
H7	-1.329	-1.809	0.507
H8	0.151	0.050	1.494
H9	1.039	-1.756	-0.063
H10	0.932	-0.613	-1.420
H11	3.276	-0.736	-0.483
H12	2.614	0.905	-0.282
H13	2.678	-0.206	1.111
H14	-0.404	1.588	-1.142
H15	-1.095	2.006	0.445
H16	0.665	2.132	0.181

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5716	2.5578	3.9601	2.5711	1.2531	1.1256	2.1670	2.6711	2.8554	4.7376	4.3708	4.2198	2.8622	2.7606	3.5324
C2	1.5716		1.5677	2.6083	1.5561	2.5090	2.2621	1.1077	2.1856	2.1935	3.5545	2.8950	2.8493	2.1973	2.1933	2.2026
C3	2.5578	1.5677		1.5550	2.6066	3.5934	2.7949	2.1801	1.1038	1.1033	2.1927	2.2045	2.1986	2.8391	3.5527	2.8949
C4	3.9601	2.6083	1.5550		3.2146	4.9846	4.2049	2.7782	2.1790	2.1862	1.1001	1.0992	1.1000	3.5794	4.2117	2.9285
C5	2.5711	1.5561	2.6066	3.2146		2.8683	3.5716	2.1868	3.5361	2.8046	4.2061	2.9265	3.5915	1.0997	1.0998	1.0991
O6	1.2531	2.5090	3.5934	4.9846	2.8683		2.0826	3.1582	3.8320	3.6258	5.7777	5.2157	5.3266	2.9041	2.7196	3.9548
H7	1.1256	2.2621	2.7949	4.2049	3.5716	2.0826		2.5730	2.4366	3.2029	4.8313	4.8517	4.3581	3.8874	3.8221	4.4282
H8	2.1670	1.1077	2.1801	2.7782	2.1868	3.1582	2.5730		2.5451	3.0893	3.7809	3.1550	2.5691	3.1019	2.5453	2.5144
H9	2.6711	2.1856	1.1038	2.1790	3.5361	3.8320	2.4366	2.5451		1.7774	2.4943	3.1001	2.5434	3.7983	4.3549	3.9131
H10	2.8554	2.1935	1.1033	2.1862	2.8046	3.6258	3.2029	3.0893	1.7774		2.5274	2.5357	3.1020	2.5897	3.8009	3.1882
H11	4.7376	3.5545	2.1927	1.1001	4.2061	5.7777	4.8313	3.7809	2.4943	2.5274		1.7809	1.7832	4.4023	5.2431	3.9347
H12	4.3708	2.8950	2.2045	1.0992	2.9265	5.2157	4.8517	3.1550	3.1001	2.5357	1.7809		1.7831	3.2122	3.9374	2.3490
H13	4.2198	2.8493	2.1986	1.1000	3.5915	5.3266	4.3581	2.5691	2.5434	3.1020	1.7832	1.7831		4.2187	4.4247	3.2225
H14	2.8622	2.1973	2.8391	3.5794	1.0997	2.9041	3.8874	3.1019	3.7983	2.5897	4.4023	3.2122	4.2187		1.7807	1.7854
H15	2.7606	2.1933	3.5527	4.2117	1.0998	2.7196	3.8221	2.5453	4.3549	3.8009	5.2431	3.9374	4.4247	1.7807		1.7847
H16	3.5324	2.2026	2.8949	2.9285	1.0991	3.9548	4.4282	2.5144	3.9131	3.1882	3.9347	2.3490	3.2225	1.7854	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.130	C1	C2	C5	110.579
C1	C2	H8	106.676	C2	C1	O6	124.920
C2	C1	H7	112.959	C2	C3	C4	113.294
C2	C3	H9	108.547	C2	C3	H10	109.176
C2	C5	H14	110.475	C2	C5	H15	110.162
C2	C5	H16	110.933	C3	C2	C5	113.113
C3	C2	H8	107.912	C3	C4	H11	110.174
C3	C4	H12	111.156	C3	C4	H13	110.637
C4	C3	H9	108.893	C4	C3	H10	109.478
C5	C2	H8	109.194	O6	C1	H7	122.121
H9	C3	H10	107.273	H11	C4	H12	108.149
H11	C4	H13	108.292	H12	C4	H13	108.340
H14	C5	H15	108.106	H14	C5	H16	108.575
H15	C5	H16	108.512

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

using model chemistry: B2PLYP/STO-3G

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	0.096
2	C	-0.059
3	C	-0.115
4	C	-0.200
5	C	-0.201
6	O	-0.168
7	H	0.046
8	H	0.066
9	H	0.062
10	H	0.064
11	H	0.068
12	H	0.067
13	H	0.065
14	H	0.069
15	H	0.072
16	H	0.067

	x	y	z	Total
	1.453	-0.377	0.484	1.577
CHELPG
AIM
ESP

	x	y	z
x	5.195	-0.153	0.262
y	-0.153	4.184	-0.172
z	0.262	-0.172	3.517

<r²>	209.371
(<r²>)^1/2	14.470

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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