return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NH(C2H5)2 (diethylamine) 1A' CS

1910171554
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 INChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N

B1B95/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0172 -0.2799 0.0000   0.0135 -0.2795 0.0172
C2 0.0172 0.5142 1.2116   1.1853 0.5722 0.0172
C3 0.0172 0.5142 -1.2116   -1.2351 0.4550 0.0172
C4 0.0172 -0.3702 2.4416   2.4567 -0.2517 0.0172
C5 0.0172 -0.3702 -2.4416   -2.4209 -0.4878 0.0172
H6 -0.8076 -0.8790 0.0000   0.0425 -0.8779 -0.8076
H7 -0.8336 1.2277 1.2604   1.1996 1.2872 -0.8336
H8 0.9281 1.1339 1.2034   1.1471 1.1908 0.9281
H9 -0.8336 1.2277 -1.2604   -1.3183 1.1653 -0.8336
H10 0.9281 1.1339 -1.2034   -1.2568 1.0744 0.9281
H11 0.0742 0.2274 3.3605   3.3456 0.3896 0.0742
H12 -0.9013 -0.9734 2.4962   2.5404 -0.8515 -0.9013
H13 0.8701 -1.0605 2.4164   2.4649 -0.9424 0.8701
H14 0.0742 0.2274 -3.3605   -3.3676 0.0647 0.0742
H15 -0.9013 -0.9734 -2.4962   -2.4463 -1.0929 -0.9013
H16 0.8701 -1.0605 -2.4164   -2.3623 -1.1761 0.8701
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
N1 1.4486 1.4486 2.4433 2.4433 1.0194 2.1413 2.0680 2.1413 2.0680 3.3990 2.7488 2.6788 3.3990 2.7488 2.6788
C2 1.4486 2.4233 1.5149 3.7588 2.0222 1.1114 1.1018 2.7100 2.6545 2.1687 2.1695 2.1584 4.5815 4.0994 4.0460
C3 1.4486 2.4233 3.7588 1.5149 2.0222 2.7100 2.6545 1.1114 1.1018 4.5815 4.0994 4.0460 2.1687 2.1695 2.1584
C4 2.4433 1.5149 3.7588 4.8833 2.6269 2.1615 2.1507 4.1210 4.0470 1.0976 1.1002 1.0975 5.8331 5.0587 4.9804
C5 2.4433 3.7588 1.5149 4.8833 2.6269 4.1210 4.0470 2.1615 2.1507 5.8331 5.0587 4.9804 1.0976 1.1002 1.0975
H6 1.0194 2.0222 2.0222 2.6269 2.6269 2.4551 2.9176 2.4551 2.9176 3.6462 2.4998 2.9473 3.6462 2.4998 2.9473
H7 2.1413 1.1114 2.7100 2.1615 4.1210 2.4551 1.7651 2.5209 3.0303 2.4970 2.5252 3.0781 4.8143 4.3545 4.6538
H8 2.0680 1.1018 2.6545 2.1507 4.0470 2.9176 1.7651 3.0303 2.4068 2.4908 3.0756 2.5081 4.7307 4.6341 4.2334
H9 2.1413 2.7100 1.1114 4.1210 2.1615 2.4551 2.5209 3.0303 1.7651 4.8143 4.3545 4.6538 2.4970 2.5252 3.0781
H10 2.0680 2.6545 1.1018 4.0470 2.1507 2.9176 3.0303 2.4068 1.7651 4.7307 4.6341 4.2334 2.4908 3.0756 2.5081
H11 3.3990 2.1687 4.5815 1.0976 5.8331 3.6462 2.4970 2.4908 4.8143 4.7307 1.7722 1.7842 6.7210 6.0576 5.9720
H12 2.7488 2.1695 4.0994 1.1002 5.0587 2.4998 2.5252 3.0756 4.3545 4.6341 1.7722 1.7753 6.0576 4.9925 5.2230
H13 2.6788 2.1584 4.0460 1.0975 4.9804 2.9473 3.0781 2.5081 4.6538 4.2334 1.7842 1.7753 5.9720 5.2230 4.8328
H14 3.3990 4.5815 2.1687 5.8331 1.0976 3.6462 4.8143 4.7307 2.4970 2.4908 6.7210 6.0576 5.9720 1.7722 1.7842
H15 2.7488 4.0994 2.1695 5.0587 1.1002 2.4998 4.3545 4.6341 2.5252 3.0756 6.0576 4.9925 5.2230 1.7722 1.7753
H16 2.6788 4.0460 2.1584 4.9804 1.0975 2.9473 4.6538 4.2334 3.0781 2.5081 5.9720 5.2230 4.8328 1.7842 1.7753
Maximum atom distance is 6.7210Å between atoms H11 and H14.
picture of diethylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C4 111.046 N1 C3 C5 111.046
C2 N1 C3 113.524
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 112.869 N1 C2 H8 107.582
N1 C3 H9 112.869 N1 C3 H10 107.582
C2 N1 H6 108.792 C2 C4 H11 111.215
C2 C4 H12 111.121 C2 C4 H13 110.396
C3 N1 H6 108.792 C3 C5 H14 111.215
C3 C5 H15 111.121 C3 C5 H16 110.396
C4 C2 H7 109.822 C4 C2 H8 109.539
C5 C3 H8 151.043 C5 C3 H10 109.539
H7 C2 H8 105.787 H9 C3 H10 105.787
H11 C4 H12 107.479 H11 C4 H13 108.742
H12 C4 H13 107.762 H14 C5 H15 107.479
H14 C5 H16 108.742 H15 C5 H16 107.762

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