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	hartrees
Energy at 0K	-270.287041
Energy at 298.15K	-270.297826
HF Energy	-270.287041
Nuclear repulsion energy	238.509366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3031	16.68
2	A	3130	3020	20.58
3	A	3123	3014	36.29
4	A	3112	3003	31.21
5	A	3075	2967	12.40
6	A	3067	2959	9.99
7	A	3051	2944	18.61
8	A	3036	2930	25.52
9	A	3007	2902	9.92
10	A	2881	2780	123.49
11	A	1741	1680	97.38
12	A	1574	1519	5.23
13	A	1569	1514	11.20
14	A	1562	1507	5.20
15	A	1560	1505	12.02
16	A	1545	1491	0.12
17	A	1470	1418	11.72
18	A	1460	1408	8.37
19	A	1446	1395	0.81
20	A	1394	1345	4.88
21	A	1373	1325	0.74
22	A	1340	1293	3.24
23	A	1309	1263	1.25
24	A	1218	1176	1.40
25	A	1169	1128	3.33
26	A	1145	1105	6.02
27	A	1045	1008	5.28
28	A	1030	994	3.45
29	A	1007	972	20.38
30	A	961	927	0.88
31	A	898	867	22.57
32	A	814	786	6.75
33	A	785	758	3.46
34	A	668	644	5.50
35	A	412	398	0.86
36	A	395	381	0.68
37	A	294	284	7.77
38	A	272	262	0.49
39	A	229	221	1.56
40	A	185	179	0.76
41	A	94	90	0.75
42	A	82	79	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.719	0.193
C2	-0.079	0.064	0.400
C3	1.078	-0.675	-0.330
C4	2.471	-0.123	0.036
C5	-0.261	1.517	-0.061
O6	-2.425	-0.244	-0.214
H7	-1.269	-1.796	0.448
H8	0.139	0.030	1.481
H9	1.037	-1.742	-0.072
H10	0.915	-0.594	-1.413
H11	3.256	-0.688	-0.479
H12	2.566	0.929	-0.252
H13	2.642	-0.202	1.116
H14	-0.427	1.546	-1.143
H15	-1.138	1.960	0.420
H16	0.617	2.123	0.178

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5207	2.4992	3.8858	2.5075	1.2299	1.1104	2.1175	2.6248	2.7922	4.6700	4.2863	4.1453	2.7924	2.6985	3.4654
C2	1.5207		1.5540	2.5818	1.5359	2.4442	2.2080	1.1031	2.1745	2.1689	3.5288	2.8576	2.8261	2.1676	2.1725	2.1846
C3	2.4992	1.5540		1.5427	2.5828	3.5305	2.7142	2.1579	1.0989	1.0974	2.1831	2.1896	2.1824	2.8028	3.5235	2.8803
C4	3.8858	2.5818	1.5427		3.1877	4.9031	4.1173	2.7471	2.1662	2.1773	1.0955	1.0945	1.0964	3.5453	4.1843	2.9147
C5	2.5075	1.5359	2.5828	3.1877		2.7939	3.5001	2.1791	3.5087	2.7694	4.1718	2.8937	3.5736	1.0952	1.0937	1.0932
O6	1.2299	2.4442	3.5305	4.9031	2.7939		2.0451	3.0851	3.7744	3.5655	5.7036	5.1265	5.2385	2.8385	2.6292	3.8739
H7	1.1104	2.2080	2.7142	4.1173	3.5001	2.0451		2.5259	2.3641	3.1104	4.7492	4.7558	4.2756	3.7955	3.7580	4.3568
H8	2.1175	1.1031	2.1579	2.7471	2.1791	3.0851	2.5259		2.5217	3.0597	3.7504	3.1141	2.5402	3.0825	2.5460	2.5105
H9	2.6248	2.1745	1.0989	2.1662	3.5087	3.7744	2.3641	2.5217		1.7689	2.4901	3.0835	2.5225	3.7551	4.3221	3.8957
H10	2.7922	2.1689	1.0974	2.1773	2.7694	3.5655	3.1104	3.0597	1.7689		2.5217	2.5286	3.0871	2.5403	3.7547	3.1624
H11	4.6700	3.5288	2.1831	1.0955	4.1718	5.7036	4.7492	3.7504	2.4901	2.5217		1.7726	1.7761	4.3578	5.2080	3.9101
H12	4.2863	2.8576	2.1896	1.0945	2.8937	5.1265	4.7558	3.1141	3.0835	2.5286	1.7726		1.7763	3.1829	3.9029	2.3249
H13	4.1453	2.8261	2.1824	1.0964	3.5736	5.2385	4.2756	2.5402	2.5225	3.0871	1.7761	1.7763		4.1925	4.4103	3.2221
H14	2.7924	2.1676	2.8028	3.5453	1.0952	2.8385	3.7955	3.0825	3.7551	2.5403	4.3578	3.1829	4.1925		1.7664	1.7804
H15	2.6985	2.1725	3.5235	4.1843	1.0937	2.6292	3.7580	2.5460	4.3221	3.7547	5.2080	3.9029	4.4103	1.7664		1.7796
H16	3.4654	2.1846	2.8803	2.9147	1.0932	3.8739	4.3568	2.5105	3.8957	3.1624	3.9101	2.3249	3.2221	1.7804	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.744	C1	C2	C5	110.243
C1	C2	H8	106.528	C2	C1	O6	125.072
C2	C1	H7	113.189	C2	C3	C4	112.969
C2	C3	H9	108.891	C2	C3	H10	108.549
C2	C5	H14	109.802	C2	C5	H15	110.279
C2	C5	H16	111.272	C3	C2	C5	113.417
C3	C2	H8	107.392	C3	C4	H11	110.533
C3	C4	H12	111.114	C3	C4	H13	110.434
C4	C3	H9	109.012	C4	C3	H10	109.965
C5	C2	H8	110.245	O6	C1	H7	121.739
H9	C3	H10	107.292	H11	C4	H12	108.073
H11	C4	H13	108.246	H12	C4	H13	108.345
H14	C5	H15	107.597	H14	C5	H16	108.883
H15	C5	H16	108.920

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

using model chemistry: B3LYPultrafine/3-21G

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	0.296
2	C	-0.360
3	C	-0.363
4	C	-0.552
5	C	-0.529
6	O	-0.418
7	H	0.152
8	H	0.214
9	H	0.190
10	H	0.199
11	H	0.193
12	H	0.197
13	H	0.188
14	H	0.197
15	H	0.207
16	H	0.188

	x	y	z	Total
	2.435	-0.465	0.689	2.572
CHELPG
AIM
ESP

	x	y	z
x	8.906	-0.291	0.273
y	-0.291	7.562	-0.220
z	0.273	-0.220	6.317

<r²>	205.465
(<r²>)^1/2	14.334

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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