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Geometry for C5H10O (Pentanal) 1A' C1

1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N

B3LYP/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8511 -2.0721 0.0000   -1.3679 1.7739 0.0000
C2 -0.3444 -1.1393 0.0000   -1.1587 0.2721 0.0000
C3 0.0000 0.3605 0.0000   0.3121 -0.1805 0.0000
C4 -1.2587 1.2546 0.0000   0.4562 -1.7176 0.0000
C5 -0.9174 2.7594 0.0000   1.9298 -2.1753 0.0000
O6 2.0417 -1.7093 0.0000   -0.4579 2.6231 0.0000
H7 0.5985 -3.1545 0.0000   -2.4314 2.0970 0.0000
H8 -0.9631 -1.4022 0.8757   -1.6960 -0.1320 0.8757
H9 -0.9631 -1.4022 -0.8757   -1.6960 -0.1320 -0.8757
H10 0.6206 0.5907 -0.8772   0.8219 0.2416 -0.8772
H11 0.6206 0.5907 0.8772   0.8219 0.2416 0.8772
H12 -1.8751 1.0196 0.8820   -0.0558 -2.1337 0.8820
H13 -1.8751 1.0196 -0.8820   -0.0558 -2.1337 -0.8820
H14 -1.8260 3.3758 0.0000   2.0086 -3.2704 0.0000
H15 -0.3275 3.0289 -0.8867   2.4583 -1.7995 -0.8867
H16 -0.3275 3.0289 0.8867   2.4583 -1.7995 0.8867
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5163 2.5772 3.9393 5.1450 1.2447 1.1115 2.1230 2.1230 2.8130 2.8130 4.2153 4.2153 6.0701 5.3099 5.3099
C2 1.5163 1.5389 2.5626 3.9406 2.4532 2.2248 1.1040 1.1040 2.1664 2.1664 2.7896 2.7896 4.7520 4.2615 4.2615
C3 2.5772 1.5389 1.5439 2.5683 2.9074 3.5656 2.1913 2.1913 1.0989 1.0989 2.1745 2.1745 3.5250 2.8308 2.8308
C4 3.9393 2.5626 1.5439 1.5430 4.4359 4.7843 2.8130 2.8130 2.1776 2.1776 1.1015 1.1015 2.1957 2.1912 2.1912
C5 5.1450 3.9406 2.5683 1.5430 5.3596 6.1051 4.2530 4.2530 2.7997 2.7997 2.1731 2.1731 1.0979 1.0985 1.0985
O6 1.2447 2.4532 2.9074 4.4359 5.3596 2.0424 3.1449 3.1449 2.8423 2.8423 4.8545 4.8545 6.3888 5.3712 5.3712
H7 1.1115 2.2248 3.5656 4.7843 6.1051 2.0424 2.5052 2.5052 3.8466 3.8466 4.9315 4.9315 6.9658 6.3149 6.3149
H8 2.1230 1.1040 2.1913 2.8130 4.2530 3.1449 2.5052 1.7514 3.0907 2.5455 2.5879 3.1283 4.9336 4.8109 4.4765
H9 2.1230 1.1040 2.1913 2.8130 4.2530 3.1449 2.5052 1.7514 2.5455 3.0907 3.1283 2.5879 4.9336 4.4765 4.8109
H10 2.8130 2.1664 1.0989 2.1776 2.7997 2.8423 3.8466 3.0907 2.5455 1.7544 3.0834 2.5323 3.8094 2.6161 3.1552
H11 2.8130 2.1664 1.0989 2.1776 2.7997 2.8423 3.8466 2.5455 3.0907 1.7544 2.5323 3.0834 3.8094 3.1552 2.6161
H12 4.2153 2.7896 2.1745 1.1015 2.1731 4.8545 4.9315 2.5879 3.1283 3.0834 2.5323 1.7640 2.5163 3.0920 2.5362
H13 4.2153 2.7896 2.1745 1.1015 2.1731 4.8545 4.9315 3.1283 2.5879 2.5323 3.0834 1.7640 2.5163 2.5362 3.0920
H14 6.0701 4.7520 3.5250 2.1957 1.0979 6.3888 6.9658 4.9336 4.9336 3.8094 3.8094 2.5163 2.5163 1.7754 1.7754
H15 5.3099 4.2615 2.8308 2.1912 1.0985 5.3712 6.3149 4.8109 4.4765 2.6161 3.1552 3.0920 2.5362 1.7754 1.7734
H16 5.3099 4.2615 2.8308 2.1912 1.0985 5.3712 6.3149 4.4765 4.8109 3.1552 2.6161 2.5362 3.0920 1.7754 1.7734
Maximum atom distance is 6.9658Å between atoms H7 and H14.
picture of Pentanal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 115.030 C2 C1 O6 125.091
C2 C3 C4 112.457 C3 C4 C5 112.610
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.181 C1 C2 H9 107.181
C2 C1 H7 114.825 C2 C3 H10 109.298
C2 C3 H11 109.298 C3 C2 H8 110.947
C3 C2 H9 110.947 C3 C4 H12 109.433
C3 C4 H13 109.433 C4 C3 H10 109.823
C4 C3 H11 109.823 C4 C5 H14 111.373
C4 C5 H15 110.975 C4 C5 H16 110.975
C5 C4 H12 109.385 C5 C4 H13 109.385
O6 C1 H7 120.084 H8 C2 H9 104.975
H10 C3 H11 105.930 H12 C4 H13 106.405
H14 C5 H15 107.858 H14 C5 H16 107.858
H15 C5 H16 107.643

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