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	hartrees
Energy at 0K	-271.709172
Energy at 298.15K	-271.719762
HF Energy	-271.709172
Nuclear repulsion energy	239.251790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3024	21.04
2	A	3062	3015	26.66
3	A	3054	3007	39.00
4	A	3044	2997	40.09
5	A	2998	2953	20.22
6	A	2995	2949	18.45
7	A	2979	2933	30.14
8	A	2964	2919	30.59
9	A	2917	2872	20.21
10	A	2769	2727	147.22
11	A	1745	1719	202.40
12	A	1482	1460	3.15
13	A	1474	1452	10.05
14	A	1469	1446	4.69
15	A	1463	1441	7.18
16	A	1455	1433	0.20
17	A	1397	1376	8.14
18	A	1389	1368	0.60
19	A	1376	1355	2.29
20	A	1343	1323	7.78
21	A	1325	1304	0.89
22	A	1284	1265	3.57
23	A	1244	1225	1.62
24	A	1168	1150	1.62
25	A	1132	1115	2.77
26	A	1092	1075	3.17
27	A	1019	1004	0.43
28	A	993	978	11.30
29	A	961	946	8.69
30	A	917	903	2.16
31	A	876	863	25.99
32	A	773	761	5.26
33	A	760	749	3.12
34	A	649	639	5.91
35	A	398	392	0.98
36	A	379	373	0.50
37	A	284	280	4.21
38	A	267	263	0.47
39	A	224	221	2.44
40	A	186	183	0.33
41	A	85	84	3.23
42	A	63	62	2.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.375	-0.691	0.227
C2	-0.087	0.091	0.393
C3	1.049	-0.679	-0.320
C4	2.450	-0.166	0.020
C5	-0.222	1.545	-0.051
O6	-2.403	-0.272	-0.256
H7	-1.310	-1.748	0.588
H8	0.131	0.049	1.474
H9	0.981	-1.742	-0.052
H10	0.882	-0.621	-1.403
H11	3.215	-0.774	-0.473
H12	2.592	0.869	-0.305
H13	2.631	-0.207	1.100
H14	-0.398	1.603	-1.129
H15	-1.069	2.027	0.445
H16	0.683	2.112	0.183

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5157	2.4848	3.8659	2.5310	1.2107	1.1191	2.0903	2.5946	2.7843	4.6436	4.2952	4.1279	2.8383	2.7441	3.4769
C2	1.5157		1.5468	2.5770	1.5260	2.4320	2.2177	1.1040	2.1679	2.1609	3.5218	2.8753	2.8243	2.1674	2.1712	2.1719
C3	2.4848	1.5468		1.5297	2.5764	3.4766	2.7448	2.1426	1.0979	1.0975	2.1734	2.1857	2.1769	2.8209	3.5208	2.8592
C4	3.8659	2.5770	1.5297		3.1737	4.8615	4.1187	2.7456	2.1554	2.1654	1.0947	1.0939	1.0960	3.5436	4.1678	2.8870
C5	2.5310	1.5260	2.5764	3.1737		2.8457	3.5269	2.1654	3.5005	2.7820	4.1683	2.9052	3.5404	1.0945	1.0930	1.0928
O6	1.2107	2.4320	3.4766	4.8615	2.8457		2.0215	3.0846	3.6952	3.4965	5.6446	5.1234	5.2133	2.8805	2.7488	3.9233
H7	1.1191	2.2177	2.7448	4.1187	3.5269	2.0215		2.4679	2.3791	3.1685	4.7490	4.7825	4.2623	3.8746	3.7859	4.3626
H8	2.0903	1.1040	2.1426	2.7456	2.1654	3.0846	2.4679		2.5015	3.0476	3.7389	3.1451	2.5407	3.0777	2.5322	2.4951
H9	2.5946	2.1679	1.0979	2.1554	3.5005	3.6952	2.3791	2.5015		1.7582	2.4706	3.0782	2.5303	3.7749	4.3192	3.8719
H10	2.7843	2.1609	1.0975	2.1654	2.7820	3.4965	3.1685	3.0476	1.7582		2.5167	2.5200	3.0810	2.5801	3.7725	3.1654
H11	4.6436	3.5218	2.1734	1.0947	4.1683	5.6446	4.7490	3.7389	2.4706	2.5167		1.7658	1.7707	4.3744	5.2003	3.8949
H12	4.2952	2.8753	2.1857	1.0939	2.9052	5.1234	4.7825	3.1451	3.0782	2.5200	1.7658		1.7698	3.1867	3.9118	2.3292
H13	4.1279	2.8243	2.1769	1.0960	3.5404	5.2133	4.2623	2.5407	2.5303	3.0810	1.7707	1.7698		4.1734	4.3713	3.1640
H14	2.8383	2.1674	2.8209	3.5436	1.0945	2.8805	3.8746	3.0777	3.7749	2.5801	4.3744	3.1867	4.1734		1.7633	1.7744
H15	2.7441	2.1712	3.5208	4.1678	1.0930	2.7488	3.7859	2.5322	4.3192	3.7725	5.2003	3.9118	4.3713	1.7633		1.7730
H16	3.4769	2.1719	2.8592	2.8870	1.0928	3.9233	4.3626	2.4951	3.8719	3.1654	3.8949	2.3292	3.1640	1.7744	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.456	C1	C2	C5	112.635
C1	C2	H8	104.770	C2	C1	O6	125.884
C2	C1	H7	113.787	C2	C3	C4	113.783
C2	C3	H9	108.926	C2	C3	H10	108.406
C2	C5	H14	110.525	C2	C5	H15	110.916
C2	C5	H16	110.986	C3	C2	C5	113.955
C3	C2	H8	106.660	C3	C4	H11	110.726
C3	C4	H12	111.756	C3	C4	H13	110.924
C4	C3	H9	109.117	C4	C3	H10	109.921
C5	C2	H8	109.801	O6	C1	H7	120.325
H9	C3	H10	106.424	H11	C4	H12	107.571
H11	C4	H13	107.859	H12	C4	H13	107.839
H14	C5	H15	107.439	H14	C5	H16	108.440
H15	C5	H16	108.419

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

using model chemistry: B97D3/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	-0.067
2	C	0.676
3	C	-0.146
4	C	-0.566
5	C	-0.577
6	O	-0.744
7	H	0.264
8	H	0.189
9	H	0.076
10	H	0.107
11	H	0.096
12	H	0.181
13	H	0.132
14	H	0.157
15	H	0.090
16	H	0.132

	x	y	z	Total
	2.720	-0.354	0.849	2.872
CHELPG
AIM
ESP

	x	y	z
x	11.955	-0.155	0.293
y	-0.155	10.199	-0.294
z	0.293	-0.294	8.658

<r²>	204.862
(<r²>)^1/2	14.313

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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