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	hartrees
Energy at 0K	-268.257547
Energy at 298.15K	-268.267708
HF Energy	-268.257547
Nuclear repulsion energy	236.483530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3120	0.42
2	A	3529	3116	1.56
3	A	3527	3114	0.39
4	A	3523	3111	1.06
5	A	3483	3076	1.55
6	A	3378	2982	2.33
7	A	3373	2978	3.15
8	A	3356	2964	1.23
9	A	3353	2961	1.53
10	A	3205	2830	41.88
11	A	1898	1676	34.73
12	A	1700	1501	2.81
13	A	1692	1494	3.88
14	A	1687	1489	3.45
15	A	1678	1482	5.22
16	A	1672	1476	0.14
17	A	1585	1400	0.81
18	A	1578	1393	2.85
19	A	1524	1346	5.64
20	A	1503	1327	4.99
21	A	1467	1295	9.46
22	A	1413	1248	0.07
23	A	1390	1227	2.11
24	A	1299	1147	1.49
25	A	1260	1113	3.41
26	A	1196	1056	3.62
27	A	1141	1007	1.30
28	A	1102	973	6.25
29	A	1062	938	8.16
30	A	984	869	13.75
31	A	951	840	2.63
32	A	849	750	5.19
33	A	836	738	2.86
34	A	664	586	5.73
35	A	413	365	0.85
36	A	391	346	0.52
37	A	255	225	0.45
38	A	246	217	1.96
39	A	208	184	0.68
40	A	155	137	0.43
41	A	77	68	0.49
42	A	57	50	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.399	-0.722	0.196
C2	-0.070	0.068	0.399
C3	1.084	-0.682	-0.326
C4	2.484	-0.142	0.032
C5	-0.229	1.533	-0.059
O6	-2.463	-0.234	-0.221
H7	-1.304	-1.809	0.469
H8	0.143	0.047	1.483
H9	1.031	-1.748	-0.056
H10	0.930	-0.614	-1.414
H11	3.259	-0.740	-0.462
H12	2.601	0.899	-0.290
H13	2.652	-0.188	1.115
H14	-0.371	1.582	-1.146
H15	-1.107	1.984	0.418
H16	0.655	2.125	0.205

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5590	2.5374	3.9293	2.5530	1.2430	1.1244	2.1506	2.6497	2.8335	4.7045	4.3436	4.1878	2.8573	2.7311	3.5101
C2	1.5590		1.5560	2.5890	1.5433	2.4901	2.2473	1.1053	2.1721	2.1801	3.5330	2.8817	2.8264	2.1837	2.1791	2.1895
C3	2.5374	1.5560		1.5429	2.5889	3.5766	2.7578	2.1663	1.1008	1.1002	2.1805	2.1921	2.1864	2.8129	3.5308	2.8888
C4	3.9293	2.5890	1.5429		3.1899	4.9542	4.1619	2.7611	2.1675	2.1739	1.0971	1.0962	1.0971	3.5366	4.1913	2.9178
C5	2.5530	1.5433	2.5889	3.1899		2.8523	3.5499	2.1742	3.5148	2.7909	4.1835	2.9100	3.5560	1.0967	1.0968	1.0961
O6	1.2430	2.4901	3.5766	4.9542	2.8523		2.0735	3.1263	3.8117	3.6169	5.7498	5.1899	5.2867	2.9200	2.6770	3.9322
H7	1.1244	2.2473	2.7578	4.1619	3.5499	2.0735		2.5628	2.3946	3.1569	4.7788	4.8131	4.3239	3.8695	3.7986	4.4023
H8	2.1506	1.1053	2.1663	2.7611	2.1742	3.1263	2.5628		2.5262	3.0743	3.7575	3.1493	2.5470	3.0874	2.5398	2.4930
H9	2.6497	2.1721	1.1008	2.1675	3.5148	3.8117	2.3946	2.5262		1.7716	2.4789	3.0869	2.5360	3.7735	4.3277	3.8998
H10	2.8335	2.1801	1.1002	2.1739	2.7909	3.6169	3.1569	3.0743	1.7716		2.5190	2.5188	3.0886	2.5663	3.7764	3.1931
H11	4.7045	3.5330	2.1805	1.0971	4.1835	5.7498	4.7788	3.7575	2.4789	2.5190		1.7752	1.7780	4.3633	5.2219	3.9292
H12	4.3436	2.8817	2.1921	1.0962	2.9100	5.1899	4.8131	3.1493	3.0869	2.5188	1.7752		1.7779	3.1673	3.9286	2.3530
H13	4.1878	2.8264	2.1864	1.0971	3.5560	5.2867	4.3239	2.5470	2.5360	3.0886	1.7780	1.7779		4.1692	4.3976	3.1890
H14	2.8573	2.1837	2.8129	3.5366	1.0967	2.9200	3.8695	3.0874	3.7735	2.5663	4.3633	3.1673	4.1692		1.7753	1.7805
H15	2.7311	2.1791	3.5308	4.1913	1.0968	2.6770	3.7986	2.5398	4.3277	3.7764	5.2219	3.9286	4.3976	1.7753		1.7804
H16	3.5101	2.1895	2.8888	2.9178	1.0961	3.9322	4.4023	2.4930	3.8998	3.1931	3.9292	2.3530	3.1890	1.7805	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.092	C1	C2	C5	110.759
C1	C2	H8	106.402	C2	C1	O6	125.042
C2	C1	H7	112.748	C2	C3	C4	113.327
C2	C3	H9	108.473	C2	C3	H10	109.120
C2	C5	H14	110.472	C2	C5	H15	110.109
C2	C5	H16	110.966	C3	C2	C5	113.301
C3	C2	H8	107.779	C3	C4	H11	110.227
C3	C4	H12	111.198	C3	C4	H13	110.694
C4	C3	H9	108.999	C4	C3	H10	109.531
C5	C2	H8	109.233	O6	C1	H7	122.210
H9	C3	H10	107.205	H11	C4	H12	108.065
H11	C4	H13	108.247	H12	C4	H13	108.311
H14	C5	H15	108.064	H14	C5	H16	108.583
H15	C5	H16	108.569

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

using model chemistry: B1B95/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	0.088
2	C	-0.072
3	C	-0.135
4	C	-0.228
5	C	-0.229
6	O	-0.176
7	H	0.056
8	H	0.079
9	H	0.072
10	H	0.075
11	H	0.078
12	H	0.077
13	H	0.075
14	H	0.079
15	H	0.083
16	H	0.077

	x	y	z	Total
	1.566	-0.382	0.488	1.684
CHELPG
AIM
ESP

	x	y	z
x	5.218	-0.158	0.258
y	-0.158	4.167	-0.157
z	0.258	-0.157	3.490

<r²>	206.811
(<r²>)^1/2	14.381

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

using model chemistry: B1B95/STO-3G

States and conformations

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