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Geometry for C5H10O (2-methylbutyraldehyde) 1A C1

1910171554
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1 INChIKey=BYGQBDHUGHBGMD-RXMQYKEDSA-N

B3LYPultrafine/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3658 -0.7193 0.1932   1.3578 -0.7336 0.1954
C2 -0.0786 0.0636 0.3997   0.0813 0.0673 0.3985
C3 1.0776 -0.6750 -0.3302   -1.0873 -0.6656 -0.3171
C4 2.4707 -0.1225 0.0358   -2.4718 -0.0918 0.0489
C5 -0.2611 1.5174 -0.0610   0.2793 1.5133 -0.0802
O6 -2.4245 -0.2438 -0.2137   2.4203 -0.2761 -0.2221
H7 -1.2687 -1.7956 0.4485   1.2488 -1.8056 0.4638
H8 0.1392 0.0301 1.4805   -0.1317 0.0493 1.4807
H9 1.0367 -1.7424 -0.0723   -1.0582 -1.7303 -0.0467
H10 0.9151 -0.5944 -1.4125   -0.9291 -0.5998 -1.4011
H11 3.2556 -0.6878 -0.4786   -3.2660 -0.6534 -0.4552
H12 2.5658 0.9292 -0.2517   -2.5554 0.9576 -0.2507
H13 2.6423 -0.2019 1.1158   -2.6392 -0.1563 1.1305
H14 -0.4269 1.5457 -1.1432   0.4402 1.5267 -1.1635
H15 -1.1382 1.9601 0.4196   1.1640 1.9508 0.3909
H16 0.6174 2.1225 0.1783   -0.5906 2.1319 0.1559
Atom - Atom Distances (Å)
  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
Maximum atom distance is 5.7036Å between atoms O6 and H11.
picture of 2-methylbutyraldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 108.744 C1 C2 C5 110.243
C2 C1 O6 125.072 C2 C3 C4 112.969
C3 C2 C5 113.417
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.528 C2 C1 H7 113.189
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 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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.