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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

QCISD/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3748 -0.6964 0.2163   1.3685 -0.7084 0.2173
C2 -0.0828 0.0725 0.4108   0.0861 0.0772 0.4092
C3 1.0499 -0.6922 -0.2984   -1.0592 -0.6847 -0.2826
C4 2.4433 -0.1366 0.0024   -2.4446 -0.1099 0.0192
C5 -0.2302 1.5209 -0.0476   0.2464 1.5175 -0.0697
O6 -2.3860 -0.2430 -0.2625   2.3816 -0.2726 -0.2738
H7 -1.3327 -1.7559 0.5461   1.3170 -1.7629 0.5617
H8 0.1239 0.0405 1.4910   -0.1141 0.0619 1.4911
H9 1.0119 -1.7455 0.0033   -1.0308 -1.7341 0.0332
H10 0.8674 -0.6718 -1.3792   -0.8833 -0.6808 -1.3646
H11 3.2147 -0.7499 -0.4693   -3.2255 -0.7210 -0.4394
H12 2.5594 0.8837 -0.3688   -2.5520 0.9065 -0.3651
H13 2.6345 -0.1265 1.0795   -2.6289 -0.0832 1.0972
H14 -0.3873 1.5653 -1.1283   0.3972 1.5456 -1.1518
H15 -1.0939 1.9892 0.4272   1.1180 1.9828 0.3935
H16 0.6579 2.1057 0.1978   -0.6338 2.1152 0.1733
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5161 2.4788 3.8649 2.5092 1.2072 1.1105 2.1010 2.6159 2.7521 4.6408 4.2799 4.1406 2.8104 2.7085 3.4618
C2 1.5161 1.5397 2.5675 1.5263 2.4203 2.2190 1.1003 2.1609 2.1589 3.5106 2.8718 2.8055 2.1656 2.1671 2.1743
C3 2.4788 1.5397 1.5300 2.5689 3.4653 2.7425 2.1439 1.0963 1.0963 2.1723 2.1834 2.1748 2.8019 3.5089 2.8684
C4 3.8649 2.5675 1.5300 3.1461 4.8378 4.1445 2.7617 2.1534 2.1630 1.0926 1.0919 1.0939 3.4911 4.1487 2.8730
C5 2.5092 1.5263 2.5689 3.1461 2.7938 3.5080 2.1644 3.4950 2.7903 4.1475 2.8795 3.4916 1.0929 1.0912 1.0913
O6 1.2072 2.4203 3.4653 4.8378 2.7938 2.0130 3.0749 3.7248 3.4664 5.6274 5.0733 5.1981 2.8310 2.6699 3.8722
H7 1.1105 2.2190 2.7425 4.1445 3.5080 2.0130 2.4983 2.4067 3.1182 4.7668 4.7910 4.3219 3.8377 3.7547 4.3584
H8 2.1010 1.1003 2.1439 2.7617 2.1644 3.0749 2.4983 2.4883 3.0493 3.7444 3.1783 2.5496 3.0737 2.5323 2.4945
H9 2.6159 2.1609 1.0963 2.1534 3.4950 3.7248 2.4067 2.4883 1.7564 2.4630 3.0733 2.5321 3.7683 4.3084 3.8723
H10 2.7521 2.1589 1.0963 2.1630 2.7903 3.4664 3.1182 3.0493 1.7564 2.5186 2.5106 3.0765 2.5772 3.7671 3.2008
H11 4.6408 3.5106 2.1723 1.0926 4.1475 5.6274 4.7668 3.7444 2.4630 2.5186 1.7630 1.7675 4.3323 5.1837 3.8906
H12 4.2799 2.8718 2.1834 1.0919 2.8795 5.0733 4.7910 3.1783 3.0733 2.5106 1.7630 1.7674 3.1184 3.8991 2.3303
H13 4.1406 2.8055 2.1748 1.0939 3.4916 5.1981 4.3219 2.5496 2.5321 3.0765 1.7675 1.7674 4.1071 4.3363 3.1092
H14 2.8104 2.1656 2.8019 3.4911 1.0929 2.8310 3.8377 3.0737 3.7683 2.5772 4.3323 3.1184 4.1071 1.7603 1.7729
H15 2.7085 2.1671 3.5089 4.1487 1.0912 2.6699 3.7547 2.5323 4.3084 3.7671 5.1837 3.8991 4.3363 1.7603 1.7706
H16 3.4618 2.1743 2.8684 2.8730 1.0913 3.8722 4.3584 2.4945 3.8723 3.2008 3.8906 2.3303 3.1092 1.7729 1.7706
Maximum atom distance is 5.6274Å 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 108.419 C1 C2 C5 111.127
C2 C1 O6 125.050 C2 C3 C4 113.520
C3 C2 C5 113.831
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 105.738 C2 C1 H7 114.425
C2 C3 H9 108.964 C2 C3 H10 108.809
C2 C5 H14 110.451 C2 C5 H15 110.673
C2 C5 H16 111.243 C3 C2 H8 107.429
C3 C4 H11 110.748 C3 C4 H12 111.672
C3 C4 H13 110.861 C4 C3 H9 109.042
C4 C3 H10 109.795 C5 C2 H8 109.916
O6 C1 H7 120.523 H9 C3 H10 106.468
H11 C4 H12 107.618 H11 C4 H13 107.874
H12 C4 H13 107.911 H14 C5 H15 107.399
H14 C5 H16 108.517 H15 C5 H16 108.439

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