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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

BLYP/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3734 -0.7286 0.1965   1.3654 -0.7431 0.1984
C2 -0.0779 0.0701 0.3961   0.0809 0.0741 0.3947
C3 1.0907 -0.6691 -0.3428   -1.1007 -0.6598 -0.3286
C4 2.4963 -0.1294 0.0443   -2.4974 -0.0979 0.0590
C5 -0.2733 1.5355 -0.0624   0.2919 1.5311 -0.0830
O6 -2.4487 -0.2587 -0.2100   2.4441 -0.2916 -0.2196
H7 -1.2586 -1.8134 0.4588   1.2387 -1.8230 0.4748
H8 0.1462 0.0336 1.4837   -0.1377 0.0540 1.4839
H9 1.0395 -1.7472 -0.0997   -1.0614 -1.7353 -0.0723
H10 0.9348 -0.5695 -1.4318   -0.9495 -0.5757 -1.4196
H11 3.2839 -0.6924 -0.4841   -3.2948 -0.6577 -0.4581
H12 2.5999 0.9351 -0.2205   -2.5894 0.9644 -0.2185
H13 2.6639 -0.2357 1.1299   -2.6605 -0.1886 1.1468
H14 -0.4491 1.5657 -1.1502   0.4621 1.5456 -1.1721
H15 -1.1553 1.9734 0.4302   1.1819 1.9642 0.3993
H16 0.6100 2.1481 0.1734   -0.5825 2.1575 0.1497
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5350 2.5232 3.9188 2.5306 1.2419 1.1219 2.1324 2.6358 2.8293 4.7070 4.3278 4.1731 2.8164 2.7209 3.4943
C2 1.5350 1.5678 2.6057 1.5478 2.4690 2.2239 1.1111 2.1902 2.1854 3.5578 2.8808 2.8547 2.1830 2.1874 2.2002
C3 2.5232 1.5678 1.5546 2.6076 3.5656 2.7334 2.1730 1.1064 1.1046 2.1979 2.2059 2.1981 2.8315 3.5532 2.9042
C4 3.9188 2.6057 1.5546 3.2333 4.9532 4.1361 2.7607 2.1819 2.1934 1.1030 1.1018 1.1037 3.6021 4.2314 2.9600
C5 2.5306 1.5478 2.6076 3.2333 2.8237 3.5295 2.1959 3.5357 2.7868 4.2185 2.9396 3.6313 1.1023 1.1010 1.1005
O6 1.2419 2.4690 3.5656 4.9532 2.8237 2.0689 3.1124 3.7941 3.6107 5.7555 5.1878 5.2853 2.8654 2.6579 3.9108
H7 1.1219 2.2239 2.7334 4.1361 3.5295 2.0689 2.5368 2.3659 3.1516 4.7729 4.7858 4.2809 3.8292 3.7883 4.3894
H8 2.1324 1.1111 2.1730 2.7607 2.1959 3.1124 2.5368 2.5449 3.0799 3.7742 3.1205 2.5567 3.1047 2.5625 2.5304
H9 2.6358 2.1902 1.1064 2.1819 3.5357 3.7941 2.3659 2.5449 1.7812 2.5096 3.1056 2.5368 3.7809 4.3521 3.9285
H10 2.8293 2.1854 1.1046 2.1934 2.7868 3.6107 3.1516 3.0799 1.7812 2.5361 2.5503 3.1087 2.5600 3.7818 3.1730
H11 4.7070 3.5578 2.1979 1.1030 4.2185 5.7555 4.7729 3.7742 2.5096 2.5361 1.7850 1.7883 4.4134 5.2583 3.9561
H12 4.3278 2.8808 2.2059 1.1018 2.9396 5.1878 4.7858 3.1205 3.1056 2.5503 1.7850 1.7884 3.2494 3.9501 2.3636
H13 4.1731 2.8547 2.1981 1.1037 3.6313 5.2853 4.2809 2.5567 2.5368 3.1087 1.7883 1.7884 4.2585 4.4673 3.2888
H14 2.8164 2.1830 2.8315 3.6021 1.1023 2.8654 3.8292 3.1047 3.7809 2.5600 4.4134 3.2494 4.2585 1.7783 1.7924
H15 2.7209 2.1874 3.5532 4.2314 1.1010 2.6579 3.7883 2.5625 4.3521 3.7818 5.2583 3.9501 4.4673 1.7783 1.7924
H16 3.4943 2.2002 2.9042 2.9600 1.1005 3.9108 4.3894 2.5304 3.9285 3.1730 3.9561 2.3636 3.2888 1.7924 1.7924
Maximum atom distance is 5.7555Å 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 108.814 C1 C2 C5 110.339
C2 C1 O6 125.196 C2 C3 C4 113.135
C3 C2 C5 113.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.282 C2 C1 H7 112.729
C2 C3 H9 108.745 C2 C3 H10 108.476
C2 C5 H14 109.776 C2 C5 H15 110.194
C2 C5 H16 111.236 C3 C2 H8 107.189
C3 C4 H11 110.433 C3 C4 H12 111.140
C3 C4 H13 110.414 C4 C3 H9 108.994
C4 C3 H10 109.987 C5 C2 H8 110.271
O6 C1 H7 122.074 H9 C3 H10 107.334
H11 C4 H12 108.117 H11 C4 H13 108.276
H12 C4 H13 108.370 H14 C5 H15 107.626
H14 C5 H16 108.914 H15 C5 H16 109.013

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