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	hartrees
Energy at 0K	-270.121333
Energy at 298.15K	-270.132448
HF Energy	-270.121333
Nuclear repulsion energy	241.109147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2954	30.87
2	A	3237	2947	38.93
3	A	3227	2938	58.39
4	A	3214	2926	53.45
5	A	3176	2891	5.20
6	A	3175	2890	40.76
7	A	3158	2875	21.78
8	A	3147	2865	44.55
9	A	3117	2838	26.89
10	A	3063	2789	86.41
11	A	1988	1810	256.22
12	A	1626	1480	3.15
13	A	1623	1477	7.93
14	A	1614	1470	4.03
15	A	1610	1466	7.40
16	A	1605	1461	0.75
17	A	1556	1416	12.00
18	A	1541	1403	1.55
19	A	1532	1395	3.26
20	A	1507	1372	2.17
21	A	1484	1351	2.02
22	A	1427	1299	0.93
23	A	1391	1267	0.22
24	A	1296	1180	0.71
25	A	1259	1147	3.46
26	A	1214	1106	7.84
27	A	1115	1015	1.00
28	A	1087	989	8.73
29	A	1059	964	3.50
30	A	1018	927	0.93
31	A	964	878	13.79
32	A	847	771	4.87
33	A	824	750	4.47
34	A	711	647	13.53
35	A	429	391	0.91
36	A	414	377	0.99
37	A	313	285	6.00
38	A	282	257	0.82
39	A	249	227	3.28
40	A	221	201	0.32
41	A	97	89	4.74
42	A	80	73	6.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.373	-0.692	0.218
C2	-0.090	0.087	0.394
C3	1.047	-0.674	-0.309
C4	2.444	-0.156	0.017
C5	-0.238	1.537	-0.052
O6	-2.373	-0.274	-0.255
H7	-1.326	-1.730	0.572
H8	0.113	0.058	1.465
H9	0.993	-1.722	-0.030
H10	0.886	-0.635	-1.383
H11	3.197	-0.772	-0.461
H12	2.589	0.860	-0.325
H13	2.629	-0.179	1.086
H14	-0.410	1.596	-1.120
H15	-1.080	2.005	0.439
H16	0.650	2.107	0.184

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5114	2.4768	3.8599	2.5152	1.1822	1.0977	2.0790	2.5923	2.7688	4.6206	4.2896	4.1265	2.8201	2.7215	3.4535
C2	1.5114		1.5383	2.5736	1.5237	2.4006	2.2055	1.0905	2.1509	2.1513	3.5030	2.8792	2.8178	2.1610	2.1587	2.1610
C3	2.4768	1.5383		1.5256	2.5703	3.4434	2.7430	2.1346	1.0861	1.0862	2.1573	2.1754	2.1664	2.8166	3.5019	2.8522
C4	3.8599	2.5736	1.5256		3.1732	4.8262	4.1235	2.7531	2.1357	2.1490	1.0834	1.0823	1.0848	3.5370	4.1562	2.8932
C5	2.5152	1.5237	2.5703	3.1732		2.8063	3.4993	2.1477	3.4839	2.7836	4.1591	2.9201	3.5298	1.0831	1.0814	1.0819
O6	1.1822	2.4006	3.4434	4.8262	2.8063		1.9740	3.0403	3.6707	3.4667	5.5955	5.0903	5.1788	2.8460	2.7103	3.8729
H7	1.0977	2.2055	2.7430	4.1235	3.4993	1.9740		2.4627	2.3959	3.1482	4.7375	4.7796	4.2794	3.8425	3.7454	4.3335
H8	2.0790	1.0905	2.1346	2.7531	2.1477	3.0403	2.4627		2.4854	3.0307	3.7297	3.1592	2.5555	3.0531	2.5034	2.4757
H9	2.5923	2.1509	1.0861	2.1357	3.4839	3.6707	2.3959	2.4854		1.7391	2.4386	3.0503	2.5105	3.7639	4.2907	3.8505
H10	2.7688	2.1513	1.0862	2.1490	2.7836	3.4667	3.1482	3.0307	1.7391		2.4919	2.5011	3.0561	2.5929	3.7618	3.1665
H11	4.6206	3.5030	2.1573	1.0834	4.1591	5.5955	4.7375	3.7297	2.4386	2.4919		1.7470	1.7516	4.3644	5.1784	3.8975
H12	4.2896	2.8792	2.1754	1.0823	2.9201	5.0903	4.7796	3.1592	3.0503	2.5011	1.7470		1.7527	3.1885	3.9190	2.3607
H13	4.1265	2.8178	2.1664	1.0848	3.5298	5.1788	4.2794	2.5555	2.5105	3.0561	1.7516	1.7527		4.1532	4.3526	3.1550
H14	2.8201	2.1610	2.8166	3.5370	1.0831	2.8460	3.8425	3.0531	3.7639	2.5929	4.3644	3.1885	4.1532		1.7459	1.7564
H15	2.7215	2.1587	3.5019	4.1562	1.0814	2.7103	3.7454	2.5034	4.2907	3.7618	5.1784	3.9190	4.3526	1.7459		1.7521
H16	3.4535	2.1610	2.8522	2.8932	1.0819	3.8729	4.3335	2.4757	3.8505	3.1665	3.8975	2.3607	3.1550	1.7564	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.608	C1	C2	C5	111.937
C1	C2	H8	104.921	C2	C1	O6	125.614
C2	C1	H7	114.479	C2	C3	C4	114.277
C2	C3	H9	108.859	C2	C3	H10	108.892
C2	C5	H14	110.858	C2	C5	H15	110.779
C2	C5	H16	110.936	C3	C2	C5	114.158
C3	C2	H8	107.354	C3	C4	H11	110.415
C3	C4	H12	111.936	C3	C4	H13	111.057
C4	C3	H9	108.552	C4	C3	H10	109.590
C5	C2	H8	109.361	O6	C1	H7	119.907
H9	C3	H10	106.373	H11	C4	H12	107.542
H11	C4	H13	107.772	H12	C4	H13	107.949
H14	C5	H15	107.527	H14	C5	H16	108.440
H15	C5	H16	108.181

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

using model chemistry: HF/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	-0.198
2	C	0.375
3	C	-0.511
4	C	-0.967
5	C	-0.922
6	O	-0.831
7	H	0.469
8	H	0.375
9	H	0.274
10	H	0.261
11	H	0.284
12	H	0.301
13	H	0.254
14	H	0.287
15	H	0.278
16	H	0.271

	x	y	z	Total
	2.916	-0.583	1.020	3.143
CHELPG
AIM
ESP

	x	y	z
x	10.305	-0.191	0.258
y	-0.191	8.945	-0.208
z	0.258	-0.208	7.808

<r²>	202.790
(<r²>)^1/2	14.240

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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