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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/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3758 -0.7252 0.2008   1.3675 -0.7398 0.2036
C2 -0.0865 0.0780 0.3776   0.0888 0.0810 0.3765
C3 1.0914 -0.6699 -0.3411   -1.1008 -0.6601 -0.3301
C4 2.4960 -0.1474 0.0485   -2.4974 -0.1163 0.0590
C5 -0.2558 1.5510 -0.0611   0.2745 1.5470 -0.0785
O6 -2.4625 -0.2668 -0.2090   2.4583 -0.2991 -0.2150
H7 -1.2882 -1.8077 0.4737   1.2678 -1.8182 0.4883
H8 0.1341 0.0403 1.4694   -0.1282 0.0575 1.4693
H9 1.0289 -1.7494 -0.1005   -1.0505 -1.7376 -0.0782
H10 0.9482 -0.5833 -1.4351   -0.9606 -0.5869 -1.4254
H11 3.2829 -0.7294 -0.4612   -3.2933 -0.6941 -0.4416
H12 2.6307 0.9109 -0.2308   -2.6203 0.9405 -0.2311
H13 2.6633 -0.2347 1.1371   -2.6617 -0.1900 1.1491
H14 -0.4429 1.6132 -1.1466   0.4583 1.5954 -1.1653
H15 -1.1172 2.0138 0.4461   1.1433 2.0046 0.4206
H16 0.6442 2.1420 0.1715   -0.6173 2.1514 0.1510
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5293 2.5266 3.9176 2.5503 1.2487 1.1198 2.1154 2.6310 2.8455 4.7055 4.3492 4.1751 2.8556 2.7621 3.5074
C2 1.5293 1.5695 2.6131 1.5462 2.4716 2.2382 1.1144 2.1937 2.1895 3.5649 2.9064 2.8698 2.1926 2.1942 2.1992
C3 2.5266 1.5695 1.5484 2.6127 3.5791 2.7606 2.1676 1.1077 1.1067 2.1956 2.2092 2.2013 2.8663 3.5637 2.8931
C4 3.9176 2.6131 1.5484 3.2356 4.9666 4.1542 2.7627 2.1774 2.1879 1.1036 1.1028 1.1049 3.6284 4.2289 2.9472
C5 2.5503 1.5462 2.6127 3.2356 2.8628 3.5543 2.1856 3.5419 2.8095 4.2289 2.9615 3.6257 1.1033 1.1015 1.1015
O6 1.2487 2.4716 3.5791 4.9666 2.8628 2.0541 3.1071 3.7947 3.6382 5.7695 5.2277 5.2998 2.9142 2.7277 3.9495
H7 1.1198 2.2382 2.7606 4.1542 3.5543 2.0541 2.5356 2.3879 3.1850 4.7887 4.8213 4.3046 3.8785 3.8254 4.4074
H8 2.1154 1.1144 2.1676 2.7627 2.1856 3.1071 2.5356 2.5432 3.0802 3.7728 3.1435 2.5657 3.1066 2.5510 2.5223
H9 2.6310 2.1937 1.1077 2.1774 3.5419 3.7947 2.3879 2.5432 1.7740 2.5002 3.1081 2.5490 3.8168 4.3665 3.9198
H10 2.8455 2.1895 1.1067 2.1879 2.8095 3.6382 3.1850 3.0802 1.7740 2.5339 2.5522 3.1112 2.6160 3.8144 3.1782
H11 4.7055 3.5649 2.1956 1.1036 4.2289 5.7695 4.7887 3.7728 2.5002 2.5339 1.7802 1.7842 4.4542 5.2640 3.9508
H12 4.3492 2.9064 2.2092 1.1028 2.9615 5.2277 4.8213 3.1435 3.1081 2.5522 1.7802 1.7846 3.2832 3.9650 2.3715
H13 4.1751 2.8698 2.2013 1.1049 3.6257 5.2998 4.3046 2.5657 2.5490 3.1112 1.7842 1.7846 4.2754 4.4526 3.2647
H14 2.8556 2.1926 2.8663 3.6284 1.1033 2.9142 3.8785 3.1066 3.8168 2.6160 4.4542 3.2832 4.2754 1.7754 1.7885
H15 2.7621 2.1942 3.5637 4.2289 1.1015 2.7277 3.8254 2.5510 4.3665 3.8144 5.2640 3.9650 4.4526 1.7754 1.7872
H16 3.5074 2.1992 2.8931 2.9472 1.1015 3.9495 4.4074 2.5223 3.9198 3.1782 3.9508 2.3715 3.2647 1.7885 1.7872
Maximum atom distance is 5.7695Å 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 109.234 C1 C2 C5 112.037
C2 C1 O6 125.370 C2 C3 C4 113.872
C3 C2 C5 113.969
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 105.209 C2 C1 H7 114.435
C2 C3 H9 108.818 C2 C3 H10 108.559
C2 C5 H14 110.576 C2 C5 H15 110.809
C2 C5 H16 111.204 C3 C2 H8 106.494
C3 C4 H11 110.651 C3 C4 H12 111.773
C3 C4 H13 111.018 C4 C3 H9 108.989
C4 C3 H10 109.861 C5 C2 H8 109.386
O6 C1 H7 120.194 H9 C3 H10 106.477
H11 C4 H12 107.579 H11 C4 H13 107.781
H12 C4 H13 107.870 H14 C5 H15 107.264
H14 C5 H16 108.423 H15 C5 H16 108.437

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