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	hartrees
Energy at 0K	-271.880164
Energy at 298.15K	-271.890881
HF Energy	-271.880164
Nuclear repulsion energy	239.708429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3011	18.60
2	A	3103	3002	23.68
3	A	3096	2995	33.26
4	A	3086	2986	35.47
5	A	3042	2943	13.15
6	A	3040	2941	21.76
7	A	3028	2929	23.44
8	A	3011	2913	27.11
9	A	2963	2867	17.95
10	A	2852	2760	115.69
11	A	1798	1739	206.23
12	A	1509	1460	3.99
13	A	1504	1456	10.50
14	A	1498	1449	4.88
15	A	1493	1445	7.78
16	A	1487	1438	0.39
17	A	1429	1382	9.61
18	A	1419	1373	1.06
19	A	1408	1363	2.36
20	A	1377	1333	6.33
21	A	1356	1312	0.82
22	A	1312	1270	3.02
23	A	1276	1234	0.81
24	A	1194	1155	1.28
25	A	1159	1121	3.42
26	A	1119	1082	3.31
27	A	1038	1005	0.45
28	A	1013	980	11.48
29	A	982	950	8.21
30	A	938	908	1.30
31	A	896	867	22.60
32	A	790	764	6.04
33	A	775	750	2.90
34	A	661	640	7.18
35	A	402	389	1.06
36	A	388	375	0.59
37	A	284	274	5.27
38	A	268	260	0.48
39	A	225	217	2.03
40	A	191	185	0.43
41	A	95	92	3.03
42	A	75	73	4.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.701	0.216
C2	-0.087	0.089	0.382
C3	1.058	-0.665	-0.327
C4	2.455	-0.160	0.033
C5	-0.243	1.542	-0.054
O6	-2.400	-0.278	-0.236
H7	-1.296	-1.759	0.549
H8	0.125	0.048	1.460
H9	0.990	-1.728	-0.078
H10	0.906	-0.593	-1.408
H11	3.220	-0.752	-0.471
H12	2.600	0.879	-0.260
H13	2.633	-0.233	1.108
H14	-0.433	1.605	-1.126
H15	-1.085	2.012	0.452
H16	0.654	2.116	0.169

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5130	2.4853	3.8640	2.5229	1.2044	1.1116	2.0826	2.5880	2.7957	4.6380	4.2963	4.1250	2.8262	2.7378	3.4678
C2	1.5130		1.5437	2.5780	1.5247	2.4220	2.2144	1.0999	2.1618	2.1578	3.5172	2.8736	2.8338	2.1659	2.1673	2.1694
C3	2.4853	1.5437		1.5280	2.5760	3.4811	2.7400	2.1389	1.0938	1.0936	2.1681	2.1829	2.1740	2.8307	3.5162	2.8540
C4	3.8640	2.5780	1.5280		3.1910	4.8638	4.1098	2.7402	2.1478	2.1588	1.0905	1.0899	1.0919	3.5776	4.1739	2.9059
C5	2.5229	1.5247	2.5760	3.1910		2.8279	3.5165	2.1584	3.4944	2.7768	4.1745	2.9263	3.5734	1.0906	1.0890	1.0890
O6	1.2044	2.4220	3.4811	4.8638	2.8279		2.0072	3.0597	3.6910	3.5223	5.6448	5.1322	5.2097	2.8644	2.7292	3.9023
H7	1.1116	2.2144	2.7400	4.1098	3.5165	2.0072		2.4732	2.3713	3.1688	4.7378	4.7742	4.2521	3.8554	3.7780	4.3551
H8	2.0826	1.0999	2.1389	2.7402	2.1584	3.0597	2.4732		2.5041	3.0413	3.7346	3.1265	2.5481	3.0697	2.5168	2.4947
H9	2.5880	2.1618	1.0938	2.1478	3.4944	3.6910	2.3713	2.5041		1.7502	2.4648	3.0690	2.5180	3.7722	4.3095	3.8668
H10	2.7957	2.1578	1.0936	2.1588	2.7768	3.5223	3.1688	3.0413	1.7502		2.5010	2.5203	3.0724	2.5892	3.7697	3.1453
H11	4.6380	3.5172	2.1681	1.0905	4.1745	5.6448	4.7378	3.7346	2.4648	2.5010		1.7579	1.7624	4.3964	5.1980	3.9013
H12	4.2963	2.8736	2.1829	1.0899	2.9263	5.1322	4.7742	3.1265	3.0690	2.5203	1.7579		1.7630	3.2366	3.9199	2.3453
H13	4.1250	2.8338	2.1740	1.0919	3.5734	5.2097	4.2521	2.5481	2.5180	3.0724	1.7624	1.7630		4.2151	4.3917	3.2114
H14	2.8262	2.1659	2.8307	3.5776	1.0906	2.8644	3.8554	3.0697	3.7722	2.5892	4.3964	3.2366	4.2151		1.7555	1.7674
H15	2.7378	2.1673	3.5162	4.1739	1.0890	2.7292	3.7780	2.5168	4.3095	3.7697	5.1980	3.9199	4.3917	1.7555		1.7649
H16	3.4678	2.1694	2.8540	2.9059	1.0890	3.9023	4.3551	2.4947	3.8668	3.1453	3.9013	2.3453	3.2114	1.7674	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.793	C1	C2	C5	112.305
C1	C2	H8	104.589	C2	C1	O6	125.695
C2	C1	H7	114.205	C2	C3	C4	114.124
C2	C3	H9	108.902	C2	C3	H10	108.603
C2	C5	H14	110.731	C2	C5	H15	110.942
C2	C5	H16	111.103	C3	C2	C5	114.182
C3	C2	H8	106.810	C3	C4	H11	110.681
C3	C4	H12	111.908	C3	C4	H13	111.071
C4	C3	H9	108.882	C4	C3	H10	109.756
C5	C2	H8	109.586	O6	C1	H7	120.099
H9	C3	H10	106.278	H11	C4	H12	107.459
H11	C4	H13	107.720	H12	C4	H13	107.820
H14	C5	H15	107.307	H14	C5	H16	108.366
H15	C5	H16	108.258

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

using model chemistry: B3LYP/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	-0.183
2	C	0.696
3	C	-0.285
4	C	-0.755
5	C	-0.778
6	O	-0.722
7	H	0.320
8	H	0.258
9	H	0.166
10	H	0.165
11	H	0.180
12	H	0.226
13	H	0.164
14	H	0.195
15	H	0.162
16	H	0.192

	x	y	z	Total
	2.787	-0.424	0.852	2.945
CHELPG
AIM
ESP

	x	y	z
x	11.491	-0.177	0.280
y	-0.177	9.840	-0.246
z	0.280	-0.246	8.401

<r²>	204.836
(<r²>)^1/2	14.312

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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