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	hartrees
Energy at 0K	-268.362298
Energy at 298.15K	-268.372499
HF Energy	-268.362298
Nuclear repulsion energy	234.757855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3112	1.04
2	A	3485	3110	3.11
3	A	3483	3108	1.05
4	A	3478	3104	2.04
5	A	3438	3068	2.36
6	A	3335	2976	3.82
7	A	3330	2972	3.57
8	A	3317	2960	1.68
9	A	3313	2956	2.21
10	A	3150	2812	48.60
11	A	1847	1649	35.14
12	A	1697	1514	1.99
13	A	1690	1509	3.33
14	A	1684	1503	2.85
15	A	1680	1499	4.79
16	A	1668	1489	0.14
17	A	1580	1410	0.42
18	A	1573	1404	1.79
19	A	1511	1348	6.58
20	A	1493	1332	6.40
21	A	1454	1297	9.67
22	A	1407	1256	0.04
23	A	1384	1235	2.49
24	A	1289	1150	1.44
25	A	1239	1106	3.39
26	A	1183	1056	4.95
27	A	1123	1002	0.58
28	A	1089	972	4.88
29	A	1058	944	8.54
30	A	962	858	11.60
31	A	937	836	4.12
32	A	847	756	4.92
33	A	818	730	2.97
34	A	660	589	5.64
35	A	414	370	0.85
36	A	387	345	0.36
37	A	264	236	0.90
38	A	254	227	1.06
39	A	214	191	0.84
40	A	173	154	0.29
41	A	82	73	0.22
42	A	62	56	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.412	-0.726	0.209
C2	-0.070	0.072	0.405
C3	1.090	-0.683	-0.335
C4	2.505	-0.149	0.031
C5	-0.235	1.549	-0.057
O6	-2.476	-0.244	-0.235
H7	-1.322	-1.810	0.513
H8	0.151	0.052	1.492
H9	1.034	-1.755	-0.074
H10	0.937	-0.602	-1.425
H11	3.278	-0.740	-0.483
H12	2.622	0.903	-0.269
H13	2.679	-0.222	1.116
H14	-0.413	1.595	-1.142
H15	-1.095	2.012	0.451
H16	0.666	2.136	0.176

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5738	2.5613	3.9636	2.5760	1.2498	1.1288	2.1670	2.6683	2.8641	4.7411	4.3770	4.2207	2.8661	2.7668	3.5372
C2	1.5738		1.5701	2.6119	1.5566	2.5097	2.2629	1.1092	2.1878	2.1953	3.5584	2.8972	2.8548	2.1980	2.1938	2.2029
C3	2.5613	1.5701		1.5560	2.6108	3.5949	2.7943	2.1818	1.1047	1.1041	2.1936	2.2058	2.2004	2.8461	3.5570	2.8958
C4	3.9636	2.6119	1.5560		3.2249	4.9895	4.1998	2.7777	2.1806	2.1879	1.1009	1.1001	1.1009	3.5963	4.2195	2.9365
C5	2.5760	1.5566	2.6108	3.2249		2.8762	3.5765	2.1887	3.5394	2.8057	4.2150	2.9368	3.6060	1.1005	1.1006	1.0999
O6	1.2498	2.5097	3.5949	4.9895	2.8762		2.0838	3.1580	3.8247	3.6323	5.7812	5.2260	5.3294	2.9095	2.7325	3.9632
H7	1.1288	2.2629	2.7943	4.1998	3.5765	2.0838		2.5683	2.4284	3.2120	4.8268	4.8504	4.3468	3.8935	3.8286	4.4309
H8	2.1670	1.1092	2.1818	2.7777	2.1887	3.1580	2.5683		2.5488	3.0911	3.7826	3.1511	2.5703	3.1044	2.5447	2.5175
H9	2.6683	2.1878	1.1047	2.1806	3.5394	3.8247	2.4284	2.5488		1.7789	2.4968	3.1023	2.5443	3.8020	4.3579	3.9158
H10	2.8641	2.1953	1.1041	2.1879	2.8057	3.6323	3.2120	3.0911	1.7789		2.5278	2.5383	3.1045	2.5938	3.8048	3.1831
H11	4.7411	3.5584	2.1936	1.1009	4.2150	5.7812	4.8268	3.7826	2.4968	2.5278		1.7824	1.7847	4.4173	5.2507	3.9408
H12	4.3770	2.8972	2.2058	1.1001	2.9368	5.2260	4.8504	3.1511	3.1023	2.5383	1.7824		1.7847	3.2330	3.9450	2.3545
H13	4.2207	2.8548	2.2004	1.1009	3.6060	5.3294	4.3468	2.5703	2.5443	3.1045	1.7847	1.7847		4.2377	4.4353	3.2392
H14	2.8661	2.1980	2.8461	3.5963	1.1005	2.9095	3.8935	3.1044	3.8020	2.5938	4.4173	3.2330	4.2377		1.7822	1.7871
H15	2.7668	2.1938	3.5570	4.2195	1.1006	2.7325	3.8286	2.5447	4.3579	3.8048	5.2507	3.9450	4.4353	1.7822		1.7866
H16	3.5372	2.2029	2.8958	2.9365	1.0999	3.9632	4.4309	2.5175	3.9158	3.1831	3.9408	2.3545	3.2392	1.7871	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.112	C1	C2	C5	110.757
C1	C2	H8	106.450	C2	C1	O6	125.062
C2	C1	H7	112.678	C2	C3	C4	113.339
C2	C3	H9	108.504	C2	C3	H10	109.113
C2	C5	H14	110.455	C2	C5	H15	110.119
C2	C5	H16	110.872	C3	C2	C5	113.233
C3	C2	H8	107.796	C3	C4	H11	110.129
C3	C4	H12	111.136	C3	C4	H13	110.660
C4	C3	H9	108.903	C4	C3	H10	109.503
C5	C2	H8	109.227	O6	C1	H7	122.261
H9	C3	H10	107.298	H11	C4	H12	108.159
H11	C4	H13	108.303	H12	C4	H13	108.364
H14	C5	H15	108.139	H14	C5	H16	108.621
H15	C5	H16	108.562

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

using model chemistry: B3LYP/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	-0.066
3	C	-0.129
4	C	-0.218
5	C	-0.219
6	O	-0.172
7	H	0.053
8	H	0.074
9	H	0.069
10	H	0.071
11	H	0.075
12	H	0.074
13	H	0.072
14	H	0.076
15	H	0.079
16	H	0.074

	x	y	z	Total
	1.532	-0.364	0.496	1.651
CHELPG
AIM
ESP

	x	y	z
x	5.375	-0.146	0.261
y	-0.146	4.258	-0.171
z	0.261	-0.171	3.563

<r²>	209.688
(<r²>)^1/2	14.481

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

using model chemistry: B3LYP/STO-3G

States and conformations

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